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

• ChemBase编号: 527326
• 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)CN(C(=O)CCn1nnnc1)CCC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C19H25N7O2/c27-17-4-7-19(14-25(17)12-16-3-1-8-20-11-16)6-2-9-24(13-19)18(28)5-10-26-15-21-22-23-26/h1,3,8,11,15H,2,4-7,9-10,12-14H2
• InChIKey: GAJGHDMKFXFJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylmethyl)-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-3-ylmethyl)-8-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-3-ylmethyl)-8-[3-(1H-tetrazol-1-yl)propanoyl]-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): -0.816906
• LogD (pH = 7.4): -0.7456409
• Log P: -0.74463123
• 摩尔折射率: 115.398 cm^3
• 极化性: 39.043446 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: -0.29
• LOG S: -1.76
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5