(4R)-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine

• ChemBase编号: 453829
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(=O)[C@H]2N(CSC2)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C15H20N2O3S/c1-16-10-21-9-14(16)15(18)17-7-13(8-17)20-12-5-3-4-11(6-12)19-2/h3-6,13-14H,7-10H2,1-2H3/t14-/m0/s1
• InChIKey: QHAKFUSLXLWVKX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine
• IUPAC传统名: (4R)-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine
• 别名: (4R)-4-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-3-methyl-1,3-thiazolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0114198
• LogD (pH = 7.4): 1.1590918
• Log P: 1.1613404
• 摩尔折射率: 82.451 cm^3
• 极化性: 32.610558 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.39
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4