2-(4-methyl-1,4-diazepan-1-yl)-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 502050
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(c1c(SC)cccc1)(N1CCN(CCC1)C)C(=O)O
• Canonical SMILES: CSc1ccccc1C(N1CCCN(CC1)C)C(=O)O
• InChI: InChI=1S/C15H22N2O2S/c1-16-8-5-9-17(11-10-16)14(15(18)19)12-6-3-4-7-13(12)20-2/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19)
• InChIKey: SAVJDMAEKNAMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: (4-methyl-1,4-diazepan-1-yl)[2-(methylsulfanyl)phenyl]acetic acid
• 别名: (4-methyl-1,4-diazepan-1-yl)[2-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4855536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75091386
• LogD (pH = 7.4): -0.5947236
• Log P: -0.59695244
• 摩尔折射率: 84.105 cm^3
• 极化性: 32.774124 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4