9-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 450292
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C20H33N3O3/c1-17(2)18(3)5-6-19(17,13-14(18)24)16(26)23-10-7-20(8-11-23)15(25)21-9-12-22(20)4/h14,24H,5-13H2,1-4H3,(H,21,25)/t14-,18+,19-/m0/s1
• InChIKey: VQJNTWQNDMFTTH-KYNGSXCRSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[(1R*,3S*,4S*)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.022321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1744602
• LogD (pH = 7.4): 0.011480338
• Log P: 0.09975222
• 摩尔折射率: 99.4476 cm^3
• 极化性: 39.230312 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.26
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 1