1-ethyl-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 756011
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1oc(cc1)CSC)CC2)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)C(=O)NC(=O)N2CC
• InChI: InChI=1S/C16H21N3O4S/c1-3-19-15(22)17-14(21)16(19)6-8-18(9-7-16)13(20)12-5-4-11(23-12)10-24-2/h4-5H,3,6-10H2,1-2H3,(H,17,21,22)
• InChIKey: RKZDTZOKMMVOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{5-[(methylthio)methyl]-2-furoyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16164997
• LogD (pH = 7.4): 0.16127563
• Log P: 0.16165476
• 摩尔折射率: 91.0419 cm^3
• 极化性: 34.417774 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 0.71
• LOG S: -2.37
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4