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

• ChemBase编号: 355554
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCC1=C(C)CCCC1(C)C)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H36N2O3/c1-17-8-10-19(11-9-17)23(28)26-20-15-22(24(29)30-5)27(16-20)14-12-21-18(2)7-6-13-25(21,3)4/h8-11,20,22H,6-7,12-16H2,1-5H3,(H,26,28)/t20-,22+/m1/s1
• InChIKey: FVOOOGPVSANPCL-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8843448
• LogD (pH = 7.4): 4.157111
• Log P: 4.2694097
• 摩尔折射率: 120.8377 cm^3
• 极化性: 46.82454 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 5.98
• LOG S: -5.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6