(1S,5R)-6-(1-methyl-1H-indole-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 384804
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H23N5O/c1-24-14-18(17-5-2-3-6-19(17)24)20(27)26-12-15-7-8-16(26)13-25(11-15)21-22-9-4-10-23-21/h2-6,9-10,14-16H,7-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: AJYZDGKVMFJUHQ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6551237
• LogD (pH = 7.4): 2.6572506
• Log P: 2.6572778
• 摩尔折射率: 105.8933 cm^3
• 极化性: 40.51111 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2