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

• ChemBase编号: 507733
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)F)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)F
• InChI: InChI=1S/C24H33FN2O3/c1-16-6-5-12-24(2,3)20(16)11-13-27-15-19(14-21(27)23(29)30-4)26-22(28)17-7-9-18(25)10-8-17/h7-10,19,21H,5-6,11-15H2,1-4H3,(H,26,28)/t19-,21+/m1/s1
• InChIKey: XQELKNBLGZLIKB-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5530858
• LogD (pH = 7.4): 3.7955103
• Log P: 3.8986905
• 摩尔折射率: 116.0129 cm^3
• 极化性: 44.720905 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: 5.82
• LOG S: -5.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6