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

• ChemBase编号: 585316
• 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)c2n(ccc2)C)C1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)c1cccn1C)CC
• InChI: InChI=1S/C21H34N4O2/c1-4-24(5-2)21(27)19-14-16(15-25(19)17-10-7-6-8-11-17)22-20(26)18-12-9-13-23(18)3/h9,12-13,16-17,19H,4-8,10-11,14-15H2,1-3H3,(H,22,26)/t16-,19-/m0/s1
• InChIKey: IUCNOAYCDVAYMQ-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5097031
• LogD (pH = 7.4): 1.2636542
• Log P: 2.0812054
• 摩尔折射率: 108.1087 cm^3
• 极化性: 41.536247 Å^3
• 极化表面积: 57.58 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: 1
• Log P: 2.61
• LOG S: -4.16
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6