(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 669740
• 分子式: C30H36FN3O2
• 平均质量: 489.6241432
• 单一同位素质量: 489.27915563
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C30H36FN3O2/c1-22(2)20-34-21-25(18-29(34)30(35)32-16-15-24-10-6-7-14-28(24)31)33-19-23-9-8-13-27(17-23)36-26-11-4-3-5-12-26/h3-14,17,22,25,29,33H,15-16,18-21H2,1-2H3,(H,32,35)/t25-,29-/m0/s1
• InChIKey: RAQWNJNOAFGKKF-SVEHJYQDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.876321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.042724
• LogD (pH = 7.4): 3.7963476
• Log P: 5.505541
• 摩尔折射率: 142.0095 cm^3
• 极化性: 55.535225 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.87
• LOG S: -5.47
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10