(1R,2S)-N-butyl-2-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase编号: 701805
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CCCC2)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O3/c1-2-3-12-23-20(25)18-6-4-5-7-19(18)21(26)24-13-17(14-24)27-16-10-8-15(22)9-11-16/h8-11,17-19H,2-7,12-14H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: YXWVDZRIAAVEST-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-{[3-(4-fluorophenoxy)-1-azetidinyl]carbonyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.569825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1689363
• LogD (pH = 7.4): 3.1689367
• Log P: 3.1689367
• 摩尔折射率: 100.7637 cm^3
• 极化性: 39.27379 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7