(1R)-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine; trifluoroacetic acid

• ChemBase编号: 71262
• 分子式: C17H29BF3NO4
• 平均质量: 379.2226696
• 单一同位素质量: 379.21417347
• SMILES: [C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@H](CC(C)C)N)C.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CC(C[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)N)C
• InChI: InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10?,11?,12-,13+,15+;/m1./s1
• InChIKey: SRFQKJZNJYTMNI-ONEMIRJESA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]-3-methylbutan-1-amine; trifluoroacetic acid; (1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine; trifluoroacetic acid
• IUPAC传统名: (1R)-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]-3-methylbutan-1-amine; trifluoroacetic acid; (1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine; trifluoroacetic acid
• 别名: (R)-Boroleucine-(1S,2S,3R,5S)-(+)-pinanediol ester trifluoroacetate

登记号

• CAS号: 179324-87-9
• MDL号: MFCD10566030
• PubChem SID: 162036852
• PubChem CID: 44244713

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97919554
• LogD (pH = 7.4): 2.3768718
• Log P: 4.2635
• 摩尔折射率: 71.3868 cm^3
• 极化性: 31.071415 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 4

分子性质

安全信息

• 保存注意事项: IRRITANT