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

• ChemBase编号: 485256
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C2CCCCC2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-10-8-15(9-11-18)13-23-14-17(12-19(23)21(25)27-2)22-20(24)16-6-4-3-5-7-16/h8-11,16-17,19H,3-7,12-14H2,1-2H3,(H,22,24)/t17-,19+/m1/s1
• InChIKey: PZXDCKYIXJCIRS-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.303518
• LogD (pH = 7.4): 2.6689975
• Log P: 2.6763718
• 摩尔折射率: 102.8253 cm^3
• 极化性: 40.67298 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: 3.19
• LOG S: -3.34
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5