(1S,5R)-3-(1,7-dimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 329935
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C19H23N3O2/c1-12-5-3-6-13-9-16(21(2)17(12)13)19(24)22-10-14-7-4-8-15(11-22)20-18(14)23/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: XKXCGGBCWOUGQH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,7-dimethyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(1,7-dimethylindole-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• LogD (pH = 5.5): 2.005661
• LogD (pH = 7.4): 2.005661
• Log P: 2.0056612
• 摩尔折射率: 93.0807 cm^3
• 极化性: 36.377216 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.438624
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 0.07
• LOG S: -2.94
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 1