(2S,4R)-1-benzyl-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 666895
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C25H29N3O2/c1-26-25(29)23-14-20(17-28(23)16-18-8-4-3-5-9-18)27-15-19-12-13-24(30-2)22-11-7-6-10-21(19)22/h3-13,20,23,27H,14-17H2,1-2H3,(H,26,29)/t20-,23+/m1/s1
• InChIKey: CHQBIEOCUSGNMX-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-4-{[(4-methoxy-1-naphthyl)methyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.720004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15561384
• LogD (pH = 7.4): 1.0752448
• Log P: 3.1613927
• 摩尔折射率: 119.9665 cm^3
• 极化性: 48.272873 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -2.84
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6