(2S,4R)-4-{[(3-methoxyphenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 547035
• 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)NCc1cc(OC)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O2/c1-26-25(29)24-14-22(27-15-18-6-5-9-23(13-18)30-2)17-28(24)16-19-10-11-20-7-3-4-8-21(20)12-19/h3-13,22,24,27H,14-17H2,1-2H3,(H,26,29)/t22-,24+/m1/s1
• InChIKey: IPBJRGSRLGBCSZ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(3-methoxyphenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(3-methoxyphenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-methoxybenzyl)amino]-N-methyl-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.607281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07216253
• LogD (pH = 7.4): 1.445043
• Log P: 3.1613927
• 摩尔折射率: 119.9665 cm^3
• 极化性: 48.268375 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: -2.91
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6