methyl (2S,4S)-4-cyclohexaneamido-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 839300
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C23H34N2O4/c1-15-11-21(28-3)16(2)10-18(15)13-25-14-19(12-20(25)23(27)29-4)24-22(26)17-8-6-5-7-9-17/h10-11,17,19-20H,5-9,12-14H2,1-4H3,(H,24,26)/t19-,20-/m0/s1
• InChIKey: JXQINJLCUYMYQA-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-cyclohexaneamido-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-cyclohexaneamido-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(cyclohexylcarbonyl)amino]-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.485644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0876126
• LogD (pH = 7.4): 3.6864314
• Log P: 3.7032146
• 摩尔折射率: 112.9077 cm^3
• 极化性: 44.199802 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5