3-methyl-7-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 711777
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C1(=O)N(CC2(O1)CN(Cc1oc(cc1)Sc1ccc(cc1)C)CC2)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-3-6-16(7-4-14)25-17-8-5-15(23-17)11-21-10-9-19(13-21)12-20(2)18(22)24-19/h3-8H,9-13H2,1-2H3
• InChIKey: VZCJOYSZRQURSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2744719
• LogD (pH = 7.4): 2.9379904
• Log P: 3.3316267
• 摩尔折射率: 98.3713 cm^3
• 极化性: 38.30368 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.64
• LOG S: -3.91
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4