1-(2-methoxyphenyl)-2,2-dimethyl-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine

• ChemBase编号: 583910
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(CN(C(=O)[C@H]2N(CSC2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C18H27N3O2S/c1-18(2)12-20(17(22)15-11-24-13-19(15)3)9-10-21(18)14-7-5-6-8-16(14)23-4/h5-8,15H,9-13H2,1-4H3/t15-/m0/s1
• InChIKey: BMXVWCGNCMQJNR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9168062
• LogD (pH = 7.4): 2.0622325
• Log P: 2.06444
• 摩尔折射率: 99.8032 cm^3
• 极化性: 38.587986 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3