7-methyl-2-(5-methyl-4-phenylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 706660
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C21H24N2O2S/c1-15-18(16-7-4-3-5-8-16)17(13-26-15)19(24)23-12-10-21(14-23)9-6-11-22(2)20(21)25/h3-5,7-8,13H,6,9-12,14H2,1-2H3
• InChIKey: GHCQRSZQVXSIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(5-methyl-4-phenylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(5-methyl-4-phenylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-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): 3.2966752
• LogD (pH = 7.4): 3.2966754
• Log P: 3.2966754
• 摩尔折射率: 104.841 cm^3
• 极化性: 40.852745 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: 2.54
• LOG S: -4.06
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2