3-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 718525
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1oc(cc1)SC1CCCCC1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C21H33N3O2S/c1-23-13-5-12-22-20(25)21(23)10-14-24(15-11-21)16-17-8-9-19(26-17)27-18-6-3-2-4-7-18/h8-9,18H,2-7,10-16H2,1H3,(H,22,25)
• InChIKey: WYGZWNFFEFPWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{[5-(cyclohexylthio)-2-furyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.727774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2848184
• LogD (pH = 7.4): 1.1432025
• Log P: 2.3222167
• 摩尔折射率: 111.3072 cm^3
• 极化性: 43.636234 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.82
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4