7-(cyclohexylmethyl)-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 673341
• 分子式: C19H32N2O2S
• 平均质量: 352.53458
• 单一同位素质量: 352.21844927
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C19H32N2O2S/c1-24-13-8-17(22)21-12-10-19(15-21)9-5-11-20(18(19)23)14-16-6-3-2-4-7-16/h16H,2-15H2,1H3
• InChIKey: PKGUANOZDNYTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(methylthio)propanoyl]-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): 2.541398
• LogD (pH = 7.4): 2.5413995
• Log P: 2.5413995
• 摩尔折射率: 99.6984 cm^3
• 极化性: 39.016193 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: 2.85
• LOG S: -3.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4