3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide

• ChemBase编号: 630493
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@@H]1N1CCCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H23FN4O2/c19-12-3-4-13-14(9-12)21-17(20-13)5-6-18(24)22-15-10-25-11-16(15)23-7-1-2-8-23/h3-4,9,15-16H,1-2,5-8,10-11H2,(H,20,21)(H,22,24)/t15-,16-/m0/s1
• InChIKey: VAXMRCLVQWSKKF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.882856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6474379
• LogD (pH = 7.4): 0.35347223
• Log P: 1.0923425
• 摩尔折射率: 91.2128 cm^3
• 极化性: 36.53261 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5