(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]ethan-1-amine hydrochloride

• ChemBase编号: 112938
• 分子式: C18H27BClNO2
• 平均质量: 335.67648
• 单一同位素质量: 335.18233719
• SMILES: [C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@H](Cc1ccccc1)N)C.Cl
• Canonical SMILES: N[C@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C18H26BNO2.ClH/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;/h4-8,13-16H,9-11,20H2,1-3H3;1H/t13-,14-,15+,16-,18-;/m0./s1
• InChIKey: CXRPMGWYFYLFMY-SKAYQWHWSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]ethan-1-amine hydrochloride
• IUPAC传统名: (1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]ethanamine hydrochloride
• 别名: (R)-Borophenylalanine-(1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride

登记号

• CAS号: 186906-12-7
• MDL号: MFCD16038240
• PubChem SID: 162097913
• PubChem CID: 56972102

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6477747
• LogD (pH = 7.4): 3.2723043
• Log P: 4.7539
• 摩尔折射率: 82.3322 cm^3
• 极化性: 35.07663 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true