(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 549348
• 分子式: C31H34ClN3O3
• 平均质量: 532.07296
• 单一同位素质量: 531.22886964
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC/C(=C/c1ccccc1)/C)Cc1cc(Cl)ccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C31H34ClN3O3/c1-22(14-23-6-3-2-4-7-23)18-34-27-17-28(35(20-27)19-25-8-5-9-26(32)15-25)31(36)33-13-12-24-10-11-29-30(16-24)38-21-37-29/h2-11,14-16,27-28,34H,12-13,17-21H2,1H3,(H,33,36)/b22-14+/t27-,28-/m0/s1
• InChIKey: YUEVFWUZLYBUNM-ZTHBLQDVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.675781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3199813
• LogD (pH = 7.4): 3.7239685
• Log P: 5.4232764
• 摩尔折射率: 151.593 cm^3
• 极化性: 59.30568 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.96
• LOG S: -5.41
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10