4-[2-(5-acetylthiophen-3-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 574962
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H27N3O3S/c1-14(23)16-10-15(12-26-16)11-18(25)22-9-8-21(3)19(13-22)5-4-17(24)20(2)7-6-19/h10,12H,4-9,11,13H2,1-3H3
• InChIKey: MVFZQNAAYOGYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-acetylthiophen-3-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(5-acetylthiophen-3-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-acetyl-3-thienyl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5254866
• LogD (pH = 7.4): -0.0930921
• Log P: 0.08508944
• 摩尔折射率: 101.9348 cm^3
• 极化性: 39.1933 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.57
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3