3-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 858406
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)c1cnc(nc1)c1sccc1
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-16-3-4-19(5-8-20-16)6-9-23(10-7-19)18(25)14-12-21-17(22-13-14)15-2-1-11-26-15/h1-2,11-13H,3-10H2,(H,20,24)
• InChIKey: CPRPDCLQOPIUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-{[2-(2-thienyl)pyrimidin-5-yl]carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.012344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.293226
• LogD (pH = 7.4): 1.2932262
• Log P: 1.2932264
• 摩尔折射率: 110.9155 cm^3
• 极化性: 38.514965 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2