3,3-dimethyl-1-{2-[(3-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one

• ChemBase编号: 621437
• 分子式: C20H32N2OS
• 平均质量: 348.54588
• 单一同位素质量: 348.22353465
• SMILES: N1(C(=O)CC(C)(C)C)CC2(CN(Cc3c(ccs3)C)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCN(C2)Cc1sccc1C)CC(C)(C)C
• InChI: InChI=1S/C20H32N2OS/c1-16-6-11-24-17(16)13-21-10-8-20(14-21)7-5-9-22(15-20)18(23)12-19(2,3)4/h6,11H,5,7-10,12-15H2,1-4H3
• InChIKey: OCXMFVKRFUDQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[(3-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-{2-[(3-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one
• 别名: 7-(3,3-dimethylbutanoyl)-2-[(3-methyl-2-thienyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4930374
• LogD (pH = 7.4): 1.8594877
• Log P: 3.8477926
• 摩尔折射率: 101.8362 cm^3
• 极化性: 39.634903 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4