(1R,5R)-6-(cyclobutylmethyl)-3-(1,7-dimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 658969
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H31N3O/c1-16-5-3-8-19-11-21(24(2)22(16)19)23(27)26-14-18-9-10-20(15-26)25(13-18)12-17-6-4-7-17/h3,5,8,11,17-18,20H,4,6-7,9-10,12-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: APFHZUWRZDWXIV-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1,7-dimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1,7-dimethylindole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3579421
• LogD (pH = 7.4): 1.8112984
• Log P: 3.6694505
• 摩尔折射率: 110.2462 cm^3
• 极化性: 43.367695 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.44
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3