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

• ChemBase编号: 664828
• 分子式: C31H37N3O4
• 平均质量: 515.64318
• 单一同位素质量: 515.27840668
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1cccc(c1)OCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H37N3O4/c1-22(2)34-19-26(33-18-25-9-6-10-27(15-25)36-20-24-7-4-3-5-8-24)17-28(34)31(35)32-14-13-23-11-12-29-30(16-23)38-21-37-29/h3-12,15-16,22,26,28,33H,13-14,17-21H2,1-2H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: JPAJPFCKGNJQAB-XCZPVHLTSA-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-({[3-(benzyloxy)phenyl]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-({[3-(benzyloxy)phenyl]methyl}amino)-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[3-(benzyloxy)benzyl]amino}-1-isopropyl-L-prolinamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.2586052
• LogD (pH = 7.4): 2.8616235
• Log P: 4.5816665
• 摩尔折射率: 147.8182 cm^3
• 极化性: 58.28569 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 15.113859
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 5.27
• LOG S: -4.5
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6