2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

• ChemBase编号: 569489
• 分子式: C16H21FN4O3
• 平均质量: 336.3613432
• 单一同位素质量: 336.15976877
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H21FN4O3/c1-21-6-11(5-12(21)7-22)18-16(23)9-24-8-15-19-13-3-2-10(17)4-14(13)20-15/h2-4,11-12,22H,5-9H2,1H3,(H,18,23)(H,19,20)/t11-,12+/m1/s1
• InChIKey: CAGNTNLCMSBXRI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide
• 别名: 2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.260866
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8735104
• LogD (pH = 7.4): -1.0493078
• Log P: -0.41762266
• 摩尔折射率: 85.4307 cm^3
• 极化性: 34.22709 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.15
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6