(2S,4S)-4-(3,5-difluoro-4-methoxybenzamido)-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 406652
• 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(c(c(c2)F)OC)F)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(F)c(c(c1)F)OC)CC
• InChI: InChI=1S/C18H25F2N3O3/c1-5-23(6-2)18(25)15-9-12(10-22(15)3)21-17(24)11-7-13(19)16(26-4)14(20)8-11/h7-8,12,15H,5-6,9-10H2,1-4H3,(H,21,24)/t12-,15-/m0/s1
• InChIKey: KDAMPQNHIYERLI-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3,5-difluoro-4-methoxybenzamido)-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3,5-difluoro-4-methoxybenzamido)-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3,5-difluoro-4-methoxybenzoyl)amino]-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.960078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16269168
• LogD (pH = 7.4): 1.082212
• Log P: 1.1861062
• 摩尔折射率: 94.4575 cm^3
• 极化性: 35.558064 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: 1.5
• LOG S: -3.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6