(1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 580826
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H23N5O2/c26-19-13-7-8-15(25(19)11-14-4-1-2-9-21-14)12-24(10-13)20(27)18-16-5-3-6-17(16)22-23-18/h1-2,4,9,13,15H,3,5-8,10-12H2,(H,22,23)/t13-,15+/m0/s1
• InChIKey: HUKCUAYEBPEADL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.937743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0613174
• LogD (pH = 7.4): 1.0787666
• Log P: 1.078994
• 摩尔折射率: 100.6361 cm^3
• 极化性: 37.82636 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.34
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3