methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 584721
• 分子式: C29H33FN2O3
• 平均质量: 476.5823232
• 单一同位素质量: 476.24752115
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)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)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C29H33FN2O3/c1-19(2)21-9-7-20(8-10-21)17-32-18-26(16-27(32)29(34)35-3)31-28(33)24-6-4-5-23(15-24)22-11-13-25(30)14-12-22/h4-7,11-15,21,26-27H,1,8-10,16-18H2,2-3H3,(H,31,33)/t21-,26-,27+/m1/s1
• InChIKey: VSOHGBXHAMSZMW-ZFWHIUCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-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-[3-(4-fluorophenyl)benzamido]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(4'-fluoro-3-biphenylyl)carbonyl]amino}-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.153898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.40622
• LogD (pH = 7.4): 5.076866
• Log P: 5.097788
• 摩尔折射率: 136.5641 cm^3
• 极化性: 53.572113 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.63
• LOG S: -7.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7