(2S,4S)-4-(2,6-difluoro-4-methoxybenzamido)-N-ethyl-1-(2-hydroxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 435273
• 分子式: C17H23F2N3O4
• 平均质量: 371.3790264
• 单一同位素质量: 371.16566267
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCO)C(=O)NCC)c(cc(cc1F)OC)F
• Canonical SMILES: OCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1c(F)cc(cc1F)OC
• InChI: InChI=1S/C17H23F2N3O4/c1-3-20-16(24)14-6-10(9-22(14)4-5-23)21-17(25)15-12(18)7-11(26-2)8-13(15)19/h7-8,10,14,23H,3-6,9H2,1-2H3,(H,20,24)(H,21,25)/t10-,14-/m0/s1
• InChIKey: NHRPPMFYIRJKFH-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,6-difluoro-4-methoxybenzamido)-N-ethyl-1-(2-hydroxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,6-difluoro-4-methoxybenzamido)-N-ethyl-1-(2-hydroxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,6-difluoro-4-methoxybenzoyl)amino]-N-ethyl-1-(2-hydroxyethyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.72
• 极化表面积: 90.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.952353
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9178071
• LogD (pH = 7.4): -0.11521675
• Log P: -0.08447984
• 摩尔折射率: 91.1045 cm^3
• 极化性: 34.424454 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7