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

• ChemBase编号: 486154
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(n[nH]c3)CCC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-5-18-17(10-22-23-18)20(27)24-11-14-7-8-16(13-24)25(19(14)26)12-15-6-3-4-9-21-15/h3-4,6,9-10,14,16H,2,5,7-8,11-13H2,1H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: ANYIEISRINNMBW-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.460994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1800168
• LogD (pH = 7.4): 1.1975726
• Log P: 1.1978393
• 摩尔折射率: 101.9148 cm^3
• 极化性: 38.61757 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.92
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5