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

• ChemBase编号: 497042
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2oc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H22N2O3S/c1-17-8-3-6-16(15(17)20)7-9-18(11-16)14(19)13-5-4-12(21-13)10-22-2/h4-5H,3,6-11H2,1-2H3
• InChIKey: XNJDNQXNPSSLBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9185162
• LogD (pH = 7.4): 0.9185164
• Log P: 0.91851646
• 摩尔折射率: 87.4606 cm^3
• 极化性: 33.13981 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.49
• LOG S: -3.26
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2