(1s,4s)-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 484705
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)[C@@H]2CC[C@@H](CC2)O)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H22FN3O2/c19-12-5-8-14-15(10-12)21-17(20-14)16-2-1-9-22(16)18(24)11-3-6-13(23)7-4-11/h5,8,10-11,13,16,23H,1-4,6-7,9H2,(H,20,21)/t11-,13+,16?
• InChIKey: AXVNIUXCAYKSQB-CAEZCBTHSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 11.467267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8789778
• LogD (pH = 7.4): 1.9865906
• Log P: 1.9882009
• 摩尔折射率: 87.4838 cm^3
• 极化性: 34.93126 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.97
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2