(2S,4R)-4-(2,6-difluoro-4-methoxybenzamido)-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 838902
• 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)C)C(=O)N(CC)CC)c(cc(cc1F)OC)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c(F)cc(cc1F)OC)CC
• InChI: InChI=1S/C18H25F2N3O3/c1-5-23(6-2)18(25)15-7-11(10-22(15)3)21-17(24)16-13(19)8-12(26-4)9-14(16)20/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,24)/t11-,15+/m1/s1
• InChIKey: BWESLDSJNLMFLG-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2,6-difluoro-4-methoxybenzamido)-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,6-difluoro-4-methoxybenzamido)-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,6-difluoro-4-methoxybenzoyl)amino]-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.959235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015078732
• LogD (pH = 7.4): 1.111149
• Log P: 1.1861062
• 摩尔折射率: 94.4575 cm^3
• 极化性: 35.560177 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.36
• LOG S: -2.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6