2-(3-hydroxypropyl)-9-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 844131
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2csc(n2)C)CCC1=O
• InChI: InChI=1S/C17H25N3O3S/c1-13-18-14(11-24-13)16(23)19-8-5-17(6-9-19)4-3-15(22)20(12-17)7-2-10-21/h11,21H,2-10,12H2,1H3
• InChIKey: GYRLMAXJZSUYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3066561
• LogD (pH = 7.4): -0.3066529
• Log P: -0.30665284
• 摩尔折射率: 92.5267 cm^3
• 极化性: 35.26296 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.31
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4