1-[(3,4-dimethylphenyl)methyl]-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-2-one

• ChemBase编号: 337787
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)[C@H]1N(CSC1)C
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-4-5-15(8-14(13)2)9-20-6-7-21(10-17(20)22)18(23)16-11-24-12-19(16)3/h4-5,8,16H,6-7,9-12H2,1-3H3/t16-/m0/s1
• InChIKey: YWMDRLOXPUXNIU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414736
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4106867
• LogD (pH = 7.4): 1.4838859
• Log P: 1.4849037
• 摩尔折射率: 98.1606 cm^3
• 极化性: 37.824085 Å^3
• 极化表面积: 43.86 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: 1.8
• LOG S: -3.27
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3