1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 442665
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H25N3OS/c1-14-6-3-4-7-15(14)19-8-5-9-20(11-10-19)17(21)16-12-22-13-18(16)2/h3-4,6-7,16H,5,8-13H2,1-2H3/t16-/m0/s1
• InChIKey: DTSUHCYPAJDUJR-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7982782
• LogD (pH = 7.4): 2.0938175
• Log P: 2.0983407
• 摩尔折射率: 94.1896 cm^3
• 极化性: 35.993595 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2