(1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 726110
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(cn(n1)C)Cl
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25ClN4O/c1-24-13-19(22)20(23-24)21(27)26-11-14-6-7-17(26)12-25(10-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,13-14,17-18H,6-12H2,1H3/t14-,17+/m0/s1
• InChIKey: LPSPCJXQIDPBDK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06388945
• LogD (pH = 7.4): 1.6955351
• Log P: 3.218989
• 摩尔折射率: 118.4849 cm^3
• 极化性: 40.851624 Å^3
• 极化表面积: 41.37 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: 2.62
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2