methyl (2S,4S)-4-cyclohexaneamido-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 314327
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)C1CCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-29-23(28)21-13-18(25-22(27)16-7-3-2-4-8-16)15-26(21)14-17-11-12-24-20-10-6-5-9-19(17)20/h5-6,9-12,16,18,21H,2-4,7-8,13-15H2,1H3,(H,25,27)/t18-,21-/m0/s1
• InChIKey: DCFSLSFHFCCHBJ-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.563804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2060785
• LogD (pH = 7.4): 2.9646802
• Log P: 2.9916978
• 摩尔折射率: 110.2834 cm^3
• 极化性: 44.765865 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5