(4R)-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine

• ChemBase编号: 755224
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(=O)[C@H]2N(CSC2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C16H22N2O2S/c1-3-12-6-4-5-7-15(12)20-13-8-18(9-13)16(19)14-10-21-11-17(14)2/h4-7,13-14H,3,8-11H2,1-2H3/t14-/m0/s1
• InChIKey: YEBQFKXIULMWDO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine
• IUPAC传统名: (4R)-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine
• 别名: (4R)-4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-3-methyl-1,3-thiazolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1270812
• LogD (pH = 7.4): 2.274753
• Log P: 2.2770016
• 摩尔折射率: 85.63 cm^3
• 极化性: 33.687202 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.29
• LOG S: -3.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4