2-[3-(benzylsulfanyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 570639
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCSCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCSCc1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c1-20-11-5-9-19(18(20)23)10-12-21(15-19)17(22)8-13-24-14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: BDKCTQNMCHWBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(benzylsulfanyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(benzylsulfanyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(benzylthio)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.047811
• LogD (pH = 7.4): 2.0478113
• Log P: 2.0478113
• 摩尔折射率: 98.6152 cm^3
• 极化性: 38.287987 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5