2-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 772928
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2c(cc(n3nnnc3)cc2)O)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C19H24N6O3/c1-13(2)24-8-3-6-19(18(24)28)7-9-23(11-19)17(27)15-5-4-14(10-16(15)26)25-12-20-21-22-25/h4-5,10,12-13,26H,3,6-9,11H2,1-2H3
• InChIKey: ZTFCXPSLYSYDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.9996943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3790267
• LogD (pH = 7.4): 1.2838109
• Log P: 1.3803893
• 摩尔折射率: 105.6259 cm^3
• 极化性: 39.160103 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.96
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3