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

• ChemBase编号: 313263
• 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)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H25ClN4O/c1-24-20(19(22)10-23-24)21(27)26-12-14-6-7-17(26)13-25(11-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,10,14,17-18H,6-9,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: RYALBZUOZXEPFI-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-5-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-2-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-5-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): -0.45492086
• LogD (pH = 7.4): 1.131738
• Log P: 2.7531397
• 摩尔折射率: 118.7344 cm^3
• 极化性: 40.851593 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