(1s,4s)-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 700199
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H25NO3/c1-12-4-3-5-13(2)17(12)22-16-10-19(11-16)18(21)14-6-8-15(20)9-7-14/h3-5,14-16,20H,6-11H2,1-2H3/t14-,15+
• InChIKey: LGLUNBDHEVKHEM-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7029815
• LogD (pH = 7.4): 2.702982
• Log P: 2.702982
• 摩尔折射率: 85.4668 cm^3
• 极化性: 33.3224 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.37
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3