3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 502081
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(C#N)cc(c2)F)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C14H16FN3O2/c1-18-7-12(5-13(18)8-19)17-14(20)10-2-9(6-16)3-11(15)4-10/h2-4,12-13,19H,5,7-8H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: YRVUTHSXQIJHSD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 3-cyano-5-fluoro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.861366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8385607
• LogD (pH = 7.4): -0.121845394
• Log P: 0.38287175
• 摩尔折射率: 72.5193 cm^3
• 极化性: 27.182266 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.18
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3