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

• ChemBase编号: 428998
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-5-15-10-18(23-22-15)20(27)24-11-14-7-8-17(13-24)25(19(14)26)12-16-6-3-4-9-21-16/h3-4,6,9-10,14,17H,2,5,7-8,11-13H2,1H3,(H,22,23)/t14-,17+/m0/s1
• InChIKey: HOXVWVAOZZMGKV-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.61896 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
• Acid pKa: 9.76699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.100023
• LogD (pH = 7.4): 1.1157956
• Log P: 1.1178404
• 摩尔折射率: 101.7923 cm^3

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.7