methyl (2S,4R)-4-(quinoline-2-amido)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate

• ChemBase编号: 418094
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3c(cc2)cccc3)C1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCC1=C(C)CCCC1(C)C)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-18-8-7-14-27(2,3)21(18)13-15-30-17-20(16-24(30)26(32)33-4)28-25(31)23-12-11-19-9-5-6-10-22(19)29-23/h5-6,9-12,20,24H,7-8,13-17H2,1-4H3,(H,28,31)/t20-,24+/m1/s1
• InChIKey: ULFMEPHGOMTZIK-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(quinoline-2-amido)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(quinoline-2-amido)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-quinolinylcarbonyl)amino]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.092454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.041162
• LogD (pH = 7.4): 4.2142835
• Log P: 4.2994933
• 摩尔折射率: 129.3458 cm^3
• 极化性: 51.69356 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: 6.46
• LOG S: -6.14
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6