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

• ChemBase编号: 559457
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1ccc(F)cc1)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)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O3/c1-16(2)19-8-4-18(5-9-19)14-27-15-21(13-22(27)24(29)30-3)26-23(28)12-17-6-10-20(25)11-7-17/h4,6-7,10-11,19,21-22H,1,5,8-9,12-15H2,2-3H3,(H,26,28)/t19-,21-,22+/m1/s1
• InChIKey: PCYRYVINDHIIKS-FCEUIQTBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(4-fluorophenyl)acetamido]-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-(4-fluorophenyl)acetamido]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(4-fluorophenyl)acetyl]amino}-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.86241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.602178
• LogD (pH = 7.4): 3.400383
• Log P: 3.4307282
• 摩尔折射率: 115.4793 cm^3
• 极化性: 44.69074 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7