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

• ChemBase编号: 565002
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H27ClN4O/c1-24-20(19(22)12-23-24)21(27)26-14-17-9-10-18(26)15-25(13-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,12,17-18H,5,8-11,13-15H2,1H3/t17-,18+/m0/s1
• InChIKey: AUROJSWGENSCGK-ZWKOTPCHSA-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-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-phenylpropyl)-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): -0.07842633
• LogD (pH = 7.4): 1.5364101
• Log P: 3.0980527
• 摩尔折射率: 120.3556 cm^3
• 极化性: 41.655323 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5