N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 462611
• 分子式: C24H34N2OS
• 平均质量: 398.60456
• 单一同位素质量: 398.23918472
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H34N2OS/c1-28-21-9-7-20(8-10-21)18-26-15-12-24(13-16-26)17-22(24)23(27)25-14-11-19-5-3-2-4-6-19/h5,7-10,22H,2-4,6,11-18H2,1H3,(H,25,27)
• InChIKey: MPJYYXWLRMMEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[4-(methylthio)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.938029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4618365
• LogD (pH = 7.4): 3.2293572
• Log P: 4.231363
• 摩尔折射率: 120.9549 cm^3
• 极化性: 46.848713 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6