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

• ChemBase编号: 706008
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(ccc1)C(C)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccn1C(C)C)CC
• InChI: InChI=1S/C18H30N4O2/c1-6-21(7-2)18(24)16-11-14(12-20(16)5)19-17(23)15-9-8-10-22(15)13(3)4/h8-10,13-14,16H,6-7,11-12H2,1-5H3,(H,19,23)/t14-,16-/m0/s1
• InChIKey: CJSZOQLJHDPMMY-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.80474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40453425
• LogD (pH = 7.4): 0.92388284
• Log P: 1.0553179
• 摩尔折射率: 96.2619 cm^3
• 极化性: 36.742138 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: 1.43
• LOG S: -2.86
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6