2-(pyridin-3-ylmethyl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646804
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1ncnc1)CCC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)CCn1cncn1
• InChI: InChI=1S/C20H26N6O2/c27-18-4-7-20(14-25(18)12-17-3-1-8-21-11-17)6-2-9-24(13-20)19(28)5-10-26-16-22-15-23-26/h1,3,8,11,15-16H,2,4-7,9-10,12-14H2
• InChIKey: PYSMJVZNFMTMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylmethyl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-3-ylmethyl)-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-3-ylmethyl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-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): -0.45527428
• LogD (pH = 7.4): -0.38376942
• Log P: -0.3827567
• 摩尔折射率: 115.9989 cm^3
• 极化性: 39.877075 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -1.52
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5