methyl (2S,4R)-4-(2-methylquinoline-4-amido)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 656465
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(nc(c2)C)cccc3)C1)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H](CC1)C(=C)C)NC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C27H33N3O3/c1-17(2)20-11-9-19(10-12-20)15-30-16-21(14-25(30)27(32)33-4)29-26(31)23-13-18(3)28-24-8-6-5-7-22(23)24/h5-9,13,20-21,25H,1,10-12,14-16H2,2-4H3,(H,29,31)/t20-,21-,25+/m1/s1
• InChIKey: UKFUPTULQSIAPI-OTPAQWSUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-methylquinoline-4-amido)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-methylquinoline-4-amido)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-{[(2-methyl-4-quinolinyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.166494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.820938
• LogD (pH = 7.4): 3.57069
• Log P: 3.5968857
• 摩尔折射率: 129.7243 cm^3
• 极化性: 51.373062 Å^3
• 极化表面积: 71.53 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: 4.48
• LOG S: -6.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6