7-(2,2-dimethylpropyl)-2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 564944
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C22H32N6O/c1-21(2,3)14-26-11-4-9-22(15-26)10-12-27(16-22)20(29)19-7-5-18(6-8-19)13-28-17-23-24-25-28/h5-8,17H,4,9-16H2,1-3H3
• InChIKey: IYIDFHQLLVUUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85953546
• LogD (pH = 7.4): 0.35910526
• Log P: 2.5452635
• 摩尔折射率: 127.9429 cm^3
• 极化性: 43.58709 Å^3
• 极化表面积: 67.15 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: 3.04
• LOG S: -2.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5