1-cyclopropyl-N-[(3S,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 833612
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2n(C3CC3)ccc2)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H30N4O3/c1-4-18(25)24-13-14(12-17(24)20(27)22(5-2)6-3)21-19(26)16-8-7-11-23(16)15-9-10-15/h7-8,11,14-15,17H,4-6,9-10,12-13H2,1-3H3,(H,21,26)/t14-,17-/m0/s1
• InChIKey: SSGWERJASPDREL-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.801305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67492944
• LogD (pH = 7.4): 0.6749296
• Log P: 0.6749296
• 摩尔折射率: 103.2038 cm^3
• 极化性: 39.40737 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.11
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7