9-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 677674
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C1(C(=O)N2CCC3(C(=O)NCCN3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H22ClN3O2/c19-14-3-1-13(2-4-14)17(5-6-17)16(24)22-11-7-18(8-12-22)15(23)20-9-10-21-18/h1-4,21H,5-12H2,(H,20,23)
• InChIKey: OZLJHVKFGZWYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.976729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6060973
• LogD (pH = 7.4): 0.87526286
• Log P: 1.0858201
• 摩尔折射率: 92.09 cm^3
• 极化性: 36.066948 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2