9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 852784
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)CCn1nnnc1C
• InChI: InChI=1S/C20H27N7O2/c1-16-22-23-24-27(16)10-5-19(29)25-11-7-20(8-12-25)6-4-18(28)26(15-20)14-17-3-2-9-21-13-17/h2-3,9,13H,4-8,10-12,14-15H2,1H3
• InChIKey: JIUUZXBMBSCJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.849749
• LogD (pH = 7.4): -0.7784836
• Log P: -0.777474
• 摩尔折射率: 119.9927 cm^3
• 极化性: 40.79908 Å^3
• 极化表面积: 97.11 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: 6
• 质子供体: 0
• Log P: -0.69
• LOG S: -1.52
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5