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

• ChemBase编号: 738717
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCC)C(=O)NCC)c(cc(cc1F)OC)F
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1c(F)cc(cc1F)OC
• InChI: InChI=1S/C18H25F2N3O3/c1-4-6-23-10-11(7-15(23)17(24)21-5-2)22-18(25)16-13(19)8-12(26-3)9-14(16)20/h8-9,11,15H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/t11-,15-/m0/s1
• InChIKey: NSWOWSVOTXJGBH-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.954209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -9.625916E-4
• LogD (pH = 7.4): 1.3462332
• Log P: 1.4849526
• 摩尔折射率: 94.0848 cm^3
• 极化性: 35.560177 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: 0.59
• LOG S: -2.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7