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

• ChemBase编号: 457832
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1cc(C)ccc1C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H35N3O3/c1-17(2)29-15-22(28-14-21-11-18(3)5-6-19(21)4)13-23(29)26(30)27-10-9-20-7-8-24-25(12-20)32-16-31-24/h5-8,11-12,17,22-23,28H,9-10,13-16H2,1-4H3,(H,27,30)/t22-,23-/m0/s1
• InChIKey: WIOCUHJUEXHNEY-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3269825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63514656
• LogD (pH = 7.4): 2.093484
• Log P: 4.0417075
• 摩尔折射率: 126.8248 cm^3
• 极化性: 49.70436 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: 4.53
• LOG S: -3.38
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7