2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 619138
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C12(C(=O)NCCC2)CN(Cc2oc(cc2)SC2CCCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C19H28N2O2S/c22-18-19(9-4-11-20-18)10-12-21(14-19)13-15-7-8-17(23-15)24-16-5-2-1-3-6-16/h7-8,16H,1-6,9-14H2,(H,20,22)
• InChIKey: URMSIBBMUKQMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(cyclohexylthio)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.740459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.057286765
• LogD (pH = 7.4): 1.6274548
• Log P: 3.0123448
• 摩尔折射率: 97.8326 cm^3
• 极化性: 38.426785 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4