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

• ChemBase编号: 702150
• 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)NCc1ccc(OCc2ccccc2)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(cc1)OCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H37N3O4/c1-22(2)34-19-26(33-18-24-8-11-27(12-9-24)36-20-25-6-4-3-5-7-25)17-28(34)31(35)32-15-14-23-10-13-29-30(16-23)38-21-37-29/h3-13,16,22,26,28,33H,14-15,17-21H2,1-2H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: ARQXRNOJTOTPJA-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-({[4-(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-({[4-(benzyloxy)phenyl]methyl}amino)-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[4-(benzyloxy)benzyl]amino}-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.222494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2295065
• LogD (pH = 7.4): 2.799957
• Log P: 4.5816665
• 摩尔折射率: 147.8182 cm^3
• 极化性: 58.285656 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

Provided by Chembridge

• 质子受体: 6
• 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