3-methyl-8-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 822901
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(cc1)Sc1ccc(cc1)C)CCC2)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C21H26N2O3S/c1-16-4-7-18(8-5-16)27-19-9-6-17(25-19)14-23-12-3-10-21(11-13-23)15-22(2)20(24)26-21/h4-9H,3,10-15H2,1-2H3
• InChIKey: WIXXQWPMGCLEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2340531
• LogD (pH = 7.4): 3.007685
• Log P: 3.9089491
• 摩尔折射率: 107.8813 cm^3
• 极化性: 41.98312 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: 4.24
• LOG S: -4.63
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4