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

• ChemBase编号: 491304
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)CCn1cncn1
• InChI: InChI=1S/C20H26N6O2/c27-18-5-8-20(14-25(18)12-17-4-1-2-9-22-17)7-3-10-24(13-20)19(28)6-11-26-16-21-15-23-26/h1-2,4,9,15-16H,3,5-8,10-14H2
• InChIKey: CYCGDPXJRDWZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-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-2-ylmethyl)-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridinylmethyl)-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): -0.31921434
• LogD (pH = 7.4): -0.30151543
• Log P: -0.30128482
• 摩尔折射率: 115.4767 cm^3
• 极化性: 39.877903 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