N'-cyclooctyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}butanediamide

• ChemBase编号: 467566
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NCC1(CC1)Cn1cncc1)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C20H32N4O2/c25-18(22-14-20(10-11-20)15-24-13-12-21-16-24)8-9-19(26)23-17-6-4-2-1-3-5-7-17/h12-13,16-17H,1-11,14-15H2,(H,22,25)(H,23,26)
• InChIKey: BXTVWFZRJTXXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclooctyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}butanediamide
• IUPAC传统名: N'-cyclooctyl-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}succinamide
• 别名: N-cyclooctyl-N'-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.473074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0658871
• LogD (pH = 7.4): 1.530137
• Log P: 1.5982277
• 摩尔折射率: 100.954 cm^3
• 极化性: 39.414543 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8