2-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 572381
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H30N2O3S/c1-4-5-11-26-13-16-12-17(25-15(16)2)18(23)22-10-8-20(14-22)7-6-9-21(3)19(20)24/h12H,4-11,13-14H2,1-3H3
• InChIKey: FARGGRPXDNLMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-7-methyl-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): 2.5741048
• LogD (pH = 7.4): 2.574105
• Log P: 2.574105
• 摩尔折射率: 106.5016 cm^3
• 极化性: 40.406715 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: 2.87
• LOG S: -4.41
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6