(1S,5R)-3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 858693
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H23N5O2/c26-19-14-6-7-16(25(19)11-15-3-1-2-8-21-15)12-24(10-14)20(27)18-9-17(22-23-18)13-4-5-13/h1-3,8-9,13-14,16H,4-7,10-12H2,(H,22,23)/t14-,16+/m0/s1
• InChIKey: IHGWVOKKLIRCHI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.685422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73474234
• LogD (pH = 7.4): 0.7501135
• Log P: 0.75253206
• 摩尔折射率: 99.9636 cm^3
• 极化性: 37.8983 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.28
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4