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

• ChemBase编号: 848971
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nnnc1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)CCn1cnnn1
• InChI: InChI=1S/C19H25N7O2/c27-17-4-6-19(14-25(17)13-16-3-1-2-9-20-16)7-11-24(12-8-19)18(28)5-10-26-15-21-22-23-26/h1-3,9,15H,4-8,10-14H2
• InChIKey: SIGBIVGTYLQVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylmethyl)-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-2-ylmethyl)-9-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-2-ylmethyl)-9-[3-(1H-tetrazol-1-yl)propanoyl]-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): -0.83675337
• LogD (pH = 7.4): -0.81929433
• Log P: -0.8190668
• 摩尔折射率: 115.0298 cm^3
• 极化性: 39.04427 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: -0.42
• LOG S: -1.65
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5