(1S,5R)-6-(3,5-dimethyl-1H-indole-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 485812
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O/c1-16-6-9-22-21(11-16)17(2)23(26-22)24(29)28-13-18-7-8-20(28)15-27(12-18)14-19-5-3-4-10-25-19/h3-6,9-11,18,20,26H,7-8,12-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: CBEOOORWSYLALL-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.740969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.780204
• LogD (pH = 7.4): 3.1666374
• Log P: 3.3223224
• 摩尔折射率: 115.7812 cm^3
• 极化性: 45.423992 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3