7-methyl-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 600187
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1cscc1
• InChI: InChI=1S/C15H20N2O2S/c1-16-6-2-4-15(14(16)19)5-7-17(11-15)13(18)9-12-3-8-20-10-12/h3,8,10H,2,4-7,9,11H2,1H3
• InChIKey: UCEQBBVGBDVOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(3-thienylacetyl)-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): 0.98375434
• LogD (pH = 7.4): 0.98375463
• Log P: 0.98375463
• 摩尔折射率: 78.6999 cm^3
• 极化性: 30.2222 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2