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

• ChemBase编号: 568053
• 分子式: C19H34N2OS
• 平均质量: 338.55106
• 单一同位素质量: 338.23918472
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C19H34N2OS/c1-23-14-6-11-20-13-10-19(16-20)9-5-12-21(18(19)22)15-17-7-3-2-4-8-17/h17H,2-16H2,1H3
• InChIKey: CRZZHHKNRBXVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(methylthio)propyl]-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): -0.21096055
• LogD (pH = 7.4): 0.5312047
• Log P: 3.2645981
• 摩尔折射率: 100.1833 cm^3
• 极化性: 39.33647 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5