(1R,3S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 602022
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C([C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-18(2)19(3)9-10-20(18,12-15(19)24)17(25)21-11-8-16-22-13-6-4-5-7-14(13)23-16/h4-7,15,24H,8-12H2,1-3H3,(H,21,25)(H,22,23)/t15-,19+,20-/m0/s1
• InChIKey: HZYLVZOAYCYZEL-BEVDRBHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1R,3S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1R*,3S*,4S*)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.80514
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9921315
• LogD (pH = 7.4): 2.2149956
• Log P: 2.2188416
• 摩尔折射率: 95.775 cm^3
• 极化性: 38.956886 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.57
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4