methyl N-{[(2S,4S)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-fluoropyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 549930
• 分子式: C17H24FN3O4
• 平均质量: 353.3885632
• 单一同位素质量: 353.17508448
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)COc1ccc(nc1CC)C)F
• InChI: InChI=1S/C17H24FN3O4/c1-4-14-15(6-5-11(2)20-14)25-10-16(22)21-9-12(18)7-13(21)8-19-17(23)24-3/h5-6,12-13H,4,7-10H2,1-3H3,(H,19,23)/t12-,13-/m0/s1
• InChIKey: WFHUOUXTLOWSAK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-fluoropyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-fluoropyrrolidin-2-yl]methyl}carbamate
• 别名: methyl [((2S,4S)-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-fluoropyrrolidin-2-yl)methyl]carbamate

理论计算性质

JChem

• Acid pKa: 13.969229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08526605
• LogD (pH = 7.4): 0.5123054
• Log P: 0.52968377
• 摩尔折射率: 87.7286 cm^3
• 极化性: 34.25515 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7