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

• ChemBase编号: 609288
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C21H32N2O3S/c1-4-6-11-27-14-17-12-18(26-16(17)3)20(25)23-9-7-21(8-10-23)13-19(24)22(5-2)15-21/h12H,4-11,13-15H2,1-3H3
• InChIKey: XHNSSPAKRUSRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-2-ethyl-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): 2.4189785
• LogD (pH = 7.4): 2.4189787
• Log P: 2.4189787
• 摩尔折射率: 111.1984 cm^3
• 极化性: 42.24409 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.89
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7