8-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 677024
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C20H30N2O3S/c1-4-5-10-26-13-16-11-17(25-15(16)2)19(24)22-8-6-20(7-9-22)12-18(23)21(3)14-20/h11H,4-10,12-14H2,1-3H3
• InChIKey: JBTLCLMCKAGIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0621705
• LogD (pH = 7.4): 2.0621707
• Log P: 2.0621707
• 摩尔折射率: 106.4498 cm^3
• 极化性: 40.406723 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6