(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 721584
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1F)OC)NC(=O)CC
• InChI: InChI=1S/C18H26FN3O3/c1-4-17(23)21-13-8-16(18(24)20-5-2)22(11-13)10-12-6-7-14(25-3)9-15(12)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,16-/m0/s1
• InChIKey: UIRBOYCPFUPZIN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-fluoro-4-methoxybenzyl)-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.361991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5771482
• LogD (pH = 7.4): 1.0236881
• Log P: 1.0337547
• 摩尔折射率: 93.1648 cm^3
• 极化性: 36.01608 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: 0.42
• LOG S: -2.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7