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

• ChemBase编号: 513781
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33N3O4/c1-34-25-9-5-8-23(14-25)17-31-24-16-26(32(19-24)18-22-6-3-2-4-7-22)29(33)30-13-12-21-10-11-27-28(15-21)36-20-35-27/h2-11,14-15,24,26,31H,12-13,16-20H2,1H3,(H,30,33)/t24-,26+/m1/s1
• InChIKey: AQONWONEHNLXRJ-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.117115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6092336
• LogD (pH = 7.4): 2.0943713
• Log P: 3.8082838
• 摩尔折射率: 138.6508 cm^3
• 极化性: 54.60134 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.32
• LOG S: -3.61
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9