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

• ChemBase编号: 575098
• 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)Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)CCn1nnnc1C
• InChI: InChI=1S/C20H27N7O2/c1-16-22-23-24-27(16)11-6-19(29)25-12-8-20(9-13-25)7-5-18(28)26(15-20)14-17-4-2-3-10-21-17/h2-4,10H,5-9,11-15H2,1H3
• InChIKey: XJWCXUDDBYWPBA-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-2-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-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2-(pyridin-2-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): -0.7136891
• LogD (pH = 7.4): -0.69622964
• Log P: -0.69600207
• 摩尔折射率: 119.4705 cm^3
• 极化性: 40.7999 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