(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 487055
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC/C(=C/c1ccccc1)/C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C25H31N3O/c1-18(12-19-8-4-3-5-9-19)16-27-22-15-24(25(29)26-2)28(17-22)23-13-20-10-6-7-11-21(20)14-23/h3-12,22-24,27H,13-17H2,1-2H3,(H,26,29)/b18-12+/t22-,24+/m1/s1
• InChIKey: RBVBHZDAOHQKQR-VDSRHVBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.824159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15142915
• LogD (pH = 7.4): 1.8452653
• Log P: 3.5711808
• 摩尔折射率: 119.3885 cm^3
• 极化性: 46.391823 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 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: -3.83
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6