8-(5-acetylthiophene-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 449807
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-14(22)15-4-5-16(26-15)18(24)20-9-6-19(7-10-20)12-17(23)21(13-19)8-3-11-25-2/h4-5H,3,6-13H2,1-2H3
• InChIKey: XQVXWSGZCMFWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetylthiophene-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-acetylthiophene-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-acetyl-2-thienyl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.686909
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32716504
• LogD (pH = 7.4): 0.32716542
• Log P: 0.32716545
• 摩尔折射率: 100.4766 cm^3
• 极化性: 38.19962 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6