N'-cyclopentyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]butanediamide

• ChemBase编号: 556752
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(C(C1)(C)C)(CNC(=O)CCC(=O)NC1CCCC1)c1ccccc1
• Canonical SMILES: O=C(NCC1(CC1(C)C)c1ccccc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-20(2)14-21(20,16-8-4-3-5-9-16)15-22-18(24)12-13-19(25)23-17-10-6-7-11-17/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: HUOZGLBIAIACPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.598583
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.669134
• LogD (pH = 7.4): 2.6691341
• Log P: 2.6691341
• 摩尔折射率: 98.8468 cm^3
• 极化性: 38.90959 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.99
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7