(2S,4S)-N-[(5-fluoro-2-methylphenyl)methyl]-4-(3-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 390400
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1([C@H](C(=O)NCc2c(ccc(c2)F)C)C[C@H](NC(=O)c2cc(OC)ccc2)C1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1cc(F)ccc1C)C
• InChI: InChI=1S/C22H26FN3O3/c1-14-7-8-17(23)9-16(14)12-24-22(28)20-11-18(13-26(20)2)25-21(27)15-5-4-6-19(10-15)29-3/h4-10,18,20H,11-13H2,1-3H3,(H,24,28)(H,25,27)/t18-,20-/m0/s1
• InChIKey: CSZCKXHTRRPAFE-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[(5-fluoro-2-methylphenyl)methyl]-4-(3-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[(5-fluoro-2-methylphenyl)methyl]-4-(3-methoxybenzamido)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-(5-fluoro-2-methylbenzyl)-4-[(3-methoxybenzoyl)amino]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.174671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.269142
• LogD (pH = 7.4): 2.288072
• Log P: 2.3440068
• 摩尔折射率: 109.501 cm^3
• 极化性: 41.60758 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6