(1R,2S)-2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 651465
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H28N2O3/c1-13-7-6-8-14(2)18(13)25-15-11-22(12-15)20(24)17-10-5-4-9-16(17)19(23)21-3/h6-8,15-17H,4-5,9-12H2,1-3H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: OKSFNCSYEXOFEB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7291782
• LogD (pH = 7.4): 2.7291784
• Log P: 2.7291784
• 摩尔折射率: 96.7561 cm^3
• 极化性: 37.597336 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4