(2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 692348
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H31ClN4O/c1-26-24(30)23-15-21(17-29(23)16-19-6-4-8-20(25)14-19)27-13-5-7-18-9-11-22(12-10-18)28(2)3/h4-12,14,21,23,27H,13,15-17H2,1-3H3,(H,26,30)/b7-5+/t21-,23-/m0/s1
• InChIKey: JTGLRGFKKALCCA-PIWTZRCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.987065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5067512
• LogD (pH = 7.4): 2.052426
• Log P: 3.6515913
• 摩尔折射率: 126.6051 cm^3
• 极化性: 48.390877 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.13
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7