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

• ChemBase编号: 670007
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(nnnc1C)CC(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)Cn1nnnc1C
• InChI: InChI=1S/C19H25N7O2/c1-15-21-22-23-26(15)13-18(28)24-10-6-19(7-11-24)5-2-17(27)25(14-19)12-16-3-8-20-9-4-16/h3-4,8-9H,2,5-7,10-14H2,1H3
• InChIKey: LATGWKBXVGRZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-1H-tetrazol-1-yl)acetyl]-2-(pyridin-4-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): -1.1240911
• LogD (pH = 7.4): -1.0161064
• Log P: -1.0144867
• 摩尔折射率: 115.2933 cm^3
• 极化性: 38.966045 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.86
• LOG S: -1.27
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4