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

• ChemBase编号: 463097
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2oc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H30N2O3S/c1-27-14-17-8-9-18(26-17)19(24)22-13-11-21(15-22)10-5-12-23(20(21)25)16-6-3-2-4-7-16/h8-9,16H,2-7,10-15H2,1H3
• InChIKey: ZQCAGXLQDOPREX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.51
• 极化表面积: 53.76 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.717785
• LogD (pH = 7.4): 2.717787
• Log P: 2.717787
• 摩尔折射率: 108.4748 cm^3
• 极化性: 41.596516 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4