2-(2-hydroxypropyl)-9-(3-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 690066
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C(=O)(c1c(ccs1)C)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2sccc2C)CCC1=O)O
• InChI: InChI=1S/C18H26N2O3S/c1-13-4-10-24-16(13)17(23)19-8-6-18(7-9-19)5-3-15(22)20(12-18)11-14(2)21/h4,10,14,21H,3,5-9,11-12H2,1-2H3
• InChIKey: BKZQZVFBCNWTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-(3-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-(3-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-[(3-methyl-2-thienyl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 摩尔折射率: 94.7341 cm^3
• 极化性: 36.103146 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.268643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.308557
• LogD (pH = 7.4): 1.3085574
• Log P: 1.3085574

Provided by Chembridge

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