1-methyl-8-(5-methylthiophene-2-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 413197
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)c1sc(cc1)C)CC2)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-15-8-9-18(26-15)20(25)23-12-10-21(11-13-23)14-17(19(24)22(21)2)16-6-4-3-5-7-16/h3-9,17H,10-14H2,1-2H3
• InChIKey: KHFZNDJMMUWOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(5-methylthiophene-2-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-(5-methylthiophene-2-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[(5-methyl-2-thienyl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9112427
• LogD (pH = 7.4): 2.9112427
• Log P: 2.9112427
• 摩尔折射率: 104.0527 cm^3
• 极化性: 39.510906 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: 2.77
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2