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

• ChemBase编号: 315057
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-2-4-19-18(10-22-23-19)20(26)25-13-16-6-7-17(25)14-24(12-16)11-15-5-3-8-21-9-15/h3,5,8-10,16-17H,2,4,6-7,11-14H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: DYPFLOCOICBUFE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.443913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56833637
• LogD (pH = 7.4): 1.1770624
• Log P: 1.7759033
• 摩尔折射率: 102.7638 cm^3
• 极化性: 38.91307 Å^3
• 极化表面积: 65.12 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: 1.18
• LOG S: -1.49
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5