(2S,4R)-4-(2,2-dimethylpropanamido)-N,N-diethyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 607115
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C(C)(C)C)C1)C(=O)c1c[nH]cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc[nH]c1)NC(=O)C(C)(C)C)CC
• InChI: InChI=1S/C19H30N4O3/c1-6-22(7-2)17(25)15-10-14(21-18(26)19(3,4)5)12-23(15)16(24)13-8-9-20-11-13/h8-9,11,14-15,20H,6-7,10,12H2,1-5H3,(H,21,26)/t14-,15+/m1/s1
• InChIKey: NKUKMLUCQKWUDD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2,2-dimethylpropanamido)-N,N-diethyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,2-dimethylpropanamido)-N,N-diethyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,2-dimethylpropanoyl)amino]-N,N-diethyl-1-(1H-pyrrol-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.627387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1646881
• LogD (pH = 7.4): 1.1646885
• Log P: 1.1646885
• 摩尔折射率: 100.2939 cm^3
• 极化性: 38.3706 Å^3
• 极化表面积: 85.51 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: -1.0
• LOG S: -2.3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6