(2S,4R)-4-[4-chloro-3-(1H-pyrrol-1-yl)benzamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 839541
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(n3cccc3)c(cc2)Cl)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(c(c1)n1cccc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-3-21-19(26)17-11-14(12-23(17)2)22-18(25)13-6-7-15(20)16(10-13)24-8-4-5-9-24/h4-10,14,17H,3,11-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,17+/m1/s1
• InChIKey: QNAGZVBXBYUUDL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[4-chloro-3-(1H-pyrrol-1-yl)benzamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[4-chloro-3-(pyrrol-1-yl)benzamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[4-chloro-3-(1H-pyrrol-1-yl)benzoyl]amino}-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.780075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80248576
• LogD (pH = 7.4): 1.9614807
• Log P: 2.043453
• 摩尔折射率: 112.4734 cm^3
• 极化性: 39.765327 Å^3
• 极化表面积: 66.37 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: 2
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 5