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

• ChemBase编号: 712789
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCn1nnnc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C20H26N6O2/c1-24-14-20(13-17(19(24)28)16-5-3-2-4-6-16)8-11-25(12-9-20)18(27)7-10-26-15-21-22-23-26/h2-6,15,17H,7-14H2,1H3
• InChIKey: REVTVHPACYJOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-4-phenyl-9-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-4-phenyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2694506
• LogD (pH = 7.4): 0.26945084
• Log P: 0.26945087
• 摩尔折射率: 117.7658 cm^3
• 极化性: 39.914314 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.88
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4