N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 514473
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c([nH]cc2)C)C1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C21H34N4O2/c1-4-24(5-2)21(27)19-13-16(14-25(19)17-9-7-6-8-10-17)23-20(26)18-11-12-22-15(18)3/h11-12,16-17,19,22H,4-10,13-14H2,1-3H3,(H,23,26)/t16-,19+/m1/s1
• InChIKey: LYQQMMIDBYTGBM-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: (4R)-1-cyclohexyl-N,N-diethyl-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.040135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.51289874
• LogD (pH = 7.4): 1.2611823
• Log P: 2.1370895
• 摩尔折射率: 108.4842 cm^3
• 极化性: 41.53951 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.51
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6