7-(2-hydroxyethyl)-2-(5-propylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 688739
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CCO
• InChI: InChI=1S/C18H26N2O3S/c1-2-4-15-11-14(12-24-15)16(22)20-8-6-18(13-20)5-3-7-19(9-10-21)17(18)23/h11-12,21H,2-10,13H2,1H3
• InChIKey: MNCJHYVQPFEHBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.848485
• LogD (pH = 7.4): 1.8484854
• Log P: 1.8484854
• 摩尔折射率: 95.1221 cm^3
• 极化性: 36.101322 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5