N-{[(2S,4S)-4-fluoro-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 338218
• 分子式: C17H23FN4O4
• 平均质量: 366.3873232
• 单一同位素质量: 366.17033346
• SMILES: N1(C(=O)c2c(nccc2)OC)[C@@H](C[C@@H](C1)F)CNC(=O)N1CCOCC1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H](C[C@H]1CNC(=O)N1CCOCC1)F
• InChI: InChI=1S/C17H23FN4O4/c1-25-15-14(3-2-4-19-15)16(23)22-11-12(18)9-13(22)10-20-17(24)21-5-7-26-8-6-21/h2-4,12-13H,5-11H2,1H3,(H,20,24)/t12-,13-/m0/s1
• InChIKey: PDFPDWILFAFNNQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(2-methoxypyridin-3-yl)carbonyl]pyrrolidin-2-yl}methyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.240172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38358378
• LogD (pH = 7.4): -0.38352114
• Log P: -0.38352028
• 摩尔折射率: 91.3248 cm^3
• 极化性: 34.65729 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.69
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4