(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(3-methylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 626958
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(ccc1)C)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H33N3O3/c1-17(2)28-15-21(27-14-20-6-4-5-18(3)11-20)13-22(28)25(29)26-10-9-19-7-8-23-24(12-19)31-16-30-23/h4-8,11-12,17,21-22,27H,9-10,13-16H2,1-3H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: TYDKTZJLULBUEG-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(3-methylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.273733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14001223
• LogD (pH = 7.4): 1.6317978
• Log P: 3.5282862
• 摩尔折射率: 121.7836 cm^3
• 极化性: 47.939327 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -3.3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7