1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 488848
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H30N2O2/c1-15-9-16(2)11-18(10-15)22(7-3-4-8-22)14-23-21(26)17-12-20(25)24(13-17)19-5-6-19/h9-11,17,19H,3-8,12-14H2,1-2H3,(H,23,26)
• InChIKey: BKSPSBWVVFSPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.915855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1133788
• LogD (pH = 7.4): 3.113379
• Log P: 3.113379
• 摩尔折射率: 102.8901 cm^3
• 极化性: 39.8667 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5