methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 586402
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H30N2O3/c1-19-7-9-20(10-8-19)12-14-26(30)28-24-16-25(27(31)32-2)29(18-24)17-21-11-13-22-5-3-4-6-23(22)15-21/h3-11,13,15,24-25H,12,14,16-18H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: IEZQVFFFTPOGSG-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(4-methylphenyl)propanoyl]amino}-1-(2-naphthylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.774708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7212315
• LogD (pH = 7.4): 4.475584
• Log P: 4.5023475
• 摩尔折射率: 125.9742 cm^3
• 极化性: 50.410587 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.01
• LOG S: -5.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7