(2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 457955
• 分子式: C16H22F2N2O4
• 平均质量: 344.3536864
• 单一同位素质量: 344.15476363
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c(OC(F)F)cc1)OCC
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(c(c1)OCC)OC(F)F
• InChI: InChI=1S/C16H22F2N2O4/c1-3-23-14-9-11(6-7-13(14)24-15(17)18)19-16(21)20-8-4-5-12(20)10-22-2/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,21)/t12-/m0/s1
• InChIKey: PMLGTZUHXATTQS-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.373488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7115755
• LogD (pH = 7.4): 2.711575
• Log P: 2.7115755
• 摩尔折射率: 85.3297 cm^3
• 极化性: 31.984558 Å^3
• 极化表面积: 60.03 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: 1.82
• LOG S: -3.27
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7