2-methyl-8-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 657742
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)oc(cc1)CSc1ccccc1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c1-22-15-21(13-19(22)24)9-11-23(12-10-21)20(25)18-8-7-16(26-18)14-27-17-5-3-2-4-6-17/h2-8H,9-15H2,1H3
• InChIKey: SCGJGLPPBYPZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{5-[(phenylthio)methyl]-2-furoyl}-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): 1.7844653
• LogD (pH = 7.4): 1.7844656
• Log P: 1.7844656
• 摩尔折射率: 107.334 cm^3
• 极化性: 40.844143 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 1.96
• LOG S: -3.68
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4