3-methyl-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 788624
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(ccs1)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1sccc1C
• InChI: InChI=1S/C13H18N2O2S/c1-10-3-6-18-11(10)7-15-5-4-13(9-15)8-14(2)12(16)17-13/h3,6H,4-5,7-9H2,1-2H3
• InChIKey: XUWDBQKGOUDZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(3-methyl-2-thienyl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2257729
• LogD (pH = 7.4): 0.4222759
• Log P: 1.906221
• 摩尔折射率: 70.9329 cm^3
• 极化性: 27.465874 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2