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

• ChemBase编号: 665296
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC3(CN(C(=O)CC3)C3CC3)CCC2)ccc1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C21H26N6O2/c1-15-22-23-24-27(15)18-5-2-4-16(12-18)20(29)25-11-3-9-21(13-25)10-8-19(28)26(14-21)17-6-7-17/h2,4-5,12,17H,3,6-11,13-14H2,1H3
• InChIKey: PTBUOLJTHNYQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9377419
• LogD (pH = 7.4): 0.93774265
• Log P: 0.93774265
• 摩尔折射率: 110.5247 cm^3
• 极化性: 41.39643 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.65
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3