2-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 663480
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c23-18(22-12-10-20(14-22)9-4-11-21-19(20)24)17-8-7-15(25-17)13-26-16-5-2-1-3-6-16/h1-3,5-8H,4,9-14H2,(H,21,24)
• InChIKey: LVIVZOYYNVSXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{5-[(phenylthio)methyl]-2-furoyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.644309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0727236
• LogD (pH = 7.4): 2.0727236
• Log P: 2.0727239
• 摩尔折射率: 102.4891 cm^3
• 极化性: 39.006187 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4