N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 382582
• 分子式: C13H18FN3O3
• 平均质量: 283.2987232
• 单一同位素质量: 283.13321967
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC[C@@H]1C[C@@H](CN1)F
• InChI: InChI=1S/C13H18FN3O3/c1-19-11-4-3-10(13(17-11)20-2)12(18)16-7-9-5-8(14)6-15-9/h3-4,8-9,15H,5-7H2,1-2H3,(H,16,18)/t8-,9-/m0/s1
• InChIKey: WSIHCZYUOQFTCZ-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.312276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4552937
• LogD (pH = 7.4): -0.9355331
• Log P: 0.54801756
• 摩尔折射率: 70.991 cm^3
• 极化性: 27.120928 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.21
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5