2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 614835
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N1CCCN(CC1)Cc1cccnc1)O
• InChI: InChI=1S/C16H25N3O2S/c1-22-11-5-15(20)16(21)19-8-3-7-18(9-10-19)13-14-4-2-6-17-12-14/h2,4,6,12,15,20H,3,5,7-11,13H2,1H3
• InChIKey: FQJHDQPXHCLXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 4-(methylthio)-1-oxo-1-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5233057
• LogD (pH = 7.4): -0.0015120258
• Log P: 0.23388839
• 摩尔折射率: 90.9153 cm^3
• 极化性: 35.370434 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.77
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6