methyl (2S,4R)-4-cyclohexaneamido-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 417062
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C2CCCCC2)C1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C23H34N2O5/c1-4-30-21-12-16(10-11-20(21)28-2)14-25-15-18(13-19(25)23(27)29-3)24-22(26)17-8-6-5-7-9-17/h10-12,17-19H,4-9,13-15H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: BSAKOOXPURFOHE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-cyclohexaneamido-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-cyclohexaneamido-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(cyclohexylcarbonyl)amino]-1-(3-ethoxy-4-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.158879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.656286
• LogD (pH = 7.4): 2.8719325
• Log P: 2.8755085
• 摩尔折射率: 114.0371 cm^3
• 极化性: 45.041668 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 3.46
• LOG S: -3.73
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5