(2S,4S)-4-[3-(difluoromethoxy)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 446345
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2cc(OC(F)F)ccc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)OC(F)F)CC
• InChI: InChI=1S/C18H25F2N3O3/c1-4-23(5-2)17(25)15-10-13(11-22(15)3)21-16(24)12-7-6-8-14(9-12)26-18(19)20/h6-9,13,15,18H,4-5,10-11H2,1-3H3,(H,21,24)/t13-,15-/m0/s1
• InChIKey: DTWPARGBYYWONV-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[3-(difluoromethoxy)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[3-(difluoromethoxy)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[3-(difluoromethoxy)benzoyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.603659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3989041
• LogD (pH = 7.4): 1.704339
• Log P: 1.8274605
• 摩尔折射率: 94.0336 cm^3
• 极化性: 35.62157 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7