2-[2-(5-acetylthiophen-3-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 527056
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-13(22)15-9-14(11-25-15)10-16(23)20-6-4-18(12-20)3-2-5-19(7-8-21)17(18)24/h9,11,21H,2-8,10,12H2,1H3
• InChIKey: LEKKHGCDLHXFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-acetylthiophen-3-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(5-acetylthiophen-3-yl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-acetyl-3-thienyl)acetyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.834363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01626076
• LogD (pH = 7.4): -0.016260475
• Log P: -0.016260456
• 摩尔折射率: 95.1791 cm^3
• 极化性: 36.488815 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.1
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5