(2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 631760
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: n1(c(cc(c1C)CN1[C@H](C(=O)NCC)C[C@H](C1)N)C)c1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc(n(c1C)c1ccccc1Cl)C)N
• InChI: InChI=1S/C20H27ClN4O/c1-4-23-20(26)19-10-16(22)12-24(19)11-15-9-13(2)25(14(15)3)18-8-6-5-7-17(18)21/h5-9,16,19H,4,10-12,22H2,1-3H3,(H,23,26)/t16-,19+/m1/s1
• InChIKey: ZUKQHVDBUYFYRN-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.091946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.841301
• LogD (pH = 7.4): 0.53946286
• Log P: 2.4940276
• 摩尔折射率: 117.2711 cm^3
• 极化性: 41.971054 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.12
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5