2-(3-hydroxypropyl)-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 336918
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCO)CCC2)sc(cc1)C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)c2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C18H26N2O3S/c1-14-4-5-15(24-14)17(23)20-9-2-7-18(13-20)8-6-16(22)19(12-18)10-3-11-21/h4-5,21H,2-3,6-13H2,1H3
• InChIKey: KDLVCGPORUJMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(5-methyl-2-thienyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2402886
• LogD (pH = 7.4): 1.240289
• Log P: 1.240289
• 摩尔折射率: 95.0418 cm^3
• 极化性: 36.10676 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4