1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 581201
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)O
• InChI: InChI=1S/C19H28N2O2S/c1-24-12-7-18(22)19(23)21-9-4-8-20(10-11-21)17-13-15-5-2-3-6-16(15)14-17/h2-3,5-6,17-18,22H,4,7-14H2,1H3
• InChIKey: KFTYWJQQKOQUQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0115032
• LogD (pH = 7.4): 0.7444153
• Log P: 1.8398776
• 摩尔折射率: 100.807 cm^3
• 极化性: 39.068493 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5