(1s,4s)-4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 342524
• 分子式: C16H20ClNO3
• 平均质量: 309.7879
• 单一同位素质量: 309.11317119
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CC(C1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClNO3/c17-12-2-1-3-14(8-12)21-15-9-18(10-15)16(20)11-4-6-13(19)7-5-11/h1-3,8,11,13,15,19H,4-7,9-10H2/t11-,13+
• InChIKey: XYKNGVMUPSNQKI-BJHJDKERSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[3-(3-chlorophenoxy)azetidin-1-yl]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): 2.2801836
• LogD (pH = 7.4): 2.2801838
• Log P: 2.2801838
• 摩尔折射率: 80.1892 cm^3
• 极化性: 31.690895 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: 2.19
• LOG S: -3.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3