2-(pyridin-3-ylmethyl)-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 569989
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C20H26N6O2/c1-16(26-15-22-14-23-26)19(28)24-9-6-20(7-10-24)5-4-18(27)25(13-20)12-17-3-2-8-21-11-17/h2-3,8,11,14-16H,4-7,9-10,12-13H2,1H3
• InChIKey: LYNLWVZHSVWYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylmethyl)-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-3-ylmethyl)-9-[2-(1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-3-ylmethyl)-9-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27937862
• LogD (pH = 7.4): -0.20792472
• Log P: -0.20691267
• 摩尔折射率: 115.9474 cm^3
• 极化性: 39.876602 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -1.56
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4