N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl]methyl}-3-methoxybenzamide

• ChemBase编号: 838437
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)Cc2ncccc2)[C@@H](C[C@@H](C1)F)CNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cc1ccccn1)F
• InChI: InChI=1S/C20H22FN3O3/c1-27-18-7-4-5-14(9-18)20(26)23-12-17-10-15(21)13-24(17)19(25)11-16-6-2-3-8-22-16/h2-9,15,17H,10-13H2,1H3,(H,23,26)/t15-,17-/m0/s1
• InChIKey: IEHXRHHFLGZWKY-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl]methyl}-3-methoxybenzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl]methyl}-3-methoxybenzamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(pyridin-2-ylacetyl)pyrrolidin-2-yl]methyl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.58844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3196709
• LogD (pH = 7.4): 1.3465517
• Log P: 1.3469062
• 摩尔折射率: 97.8166 cm^3
• 极化性: 37.478096 Å^3
• 极化表面积: 71.53 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: 0.4
• LOG S: -0.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6