8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 532850
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1nn(c(n1)C)CCCN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)CCCn1nnnc1C
• InChI: InChI=1S/C20H29N7O/c1-17-22-23-24-27(17)13-5-12-25-11-4-8-20(15-25)9-7-19(28)26(16-20)14-18-6-2-3-10-21-18/h2-3,6,10H,4-5,7-9,11-16H2,1H3
• InChIKey: RXHPZMQKTOSTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)-2,8-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): -3.09525
• LogD (pH = 7.4): -1.5590975
• Log P: 0.18310408
• 摩尔折射率: 119.8014 cm^3
• 极化性: 40.999115 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.22
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6