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

• ChemBase编号: 700081
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C29H35N3O4/c1-19(2)32-17-22(31-16-21-9-11-26(34-3)24-7-5-4-6-23(21)24)15-25(32)29(33)30-13-12-20-8-10-27-28(14-20)36-18-35-27/h4-11,14,19,22,25,31H,12-13,15-18H2,1-3H3,(H,30,33)/t22-,25+/m1/s1
• InChIKey: NALLILJYBUZMEP-RDGATRHJSA-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-{[(4-methoxynaphthalen-1-yl)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-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-{[(4-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.270103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3915319
• LogD (pH = 7.4): 1.753911
• Log P: 3.8466704
• 摩尔折射率: 139.6558 cm^3
• 极化性: 56.21077 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.59
• LOG S: -3.75
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 7