(2S,4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 431480
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc(n2cccc2)c(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(c(c1)n1cccc1)C)N)CC
• InChI: InChI=1S/C21H28N4O2/c1-4-23(5-2)21(27)19-13-17(22)14-25(19)20(26)16-9-8-15(3)18(12-16)24-10-6-7-11-24/h6-12,17,19H,4-5,13-14,22H2,1-3H3/t17-,19-/m0/s1
• InChIKey: CUFJALGTRJAUNQ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.393974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9982788
• LogD (pH = 7.4): 0.20378727
• Log P: 1.9413613
• 摩尔折射率: 117.1825 cm^3
• 极化性: 41.48539 Å^3
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.69
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 5