(2S,4S)-N-ethyl-4-[3-(4-methoxyphenyl)propanamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 462668
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)OC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H27N3O3/c1-4-19-18(23)16-11-14(12-21(16)2)20-17(22)10-7-13-5-8-15(24-3)9-6-13/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H,19,23)(H,20,22)/t14-,16-/m0/s1
• InChIKey: PMRSLCOLOUYKJL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[3-(4-methoxyphenyl)propanamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[3-(4-methoxyphenyl)propanamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[3-(4-methoxyphenyl)propanoyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.262297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6280246
• LogD (pH = 7.4): 0.6355159
• Log P: 0.7449523
• 摩尔折射率: 93.0318 cm^3
• 极化性: 36.320656 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7