1'-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 557284
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1c(nc(nc1)N(C)C)C)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1cnc(nc1C)N(C)C)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-14(12-21-19(22-13)24(2)3)17(26)25-10-8-20(9-11-25)15-6-4-5-7-16(15)23-18(20)27/h4-7,12H,8-11H2,1-3H3,(H,23,27)
• InChIKey: KIGABUSQEYUJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4889426
• LogD (pH = 7.4): 1.4899001
• Log P: 1.489913
• 摩尔折射率: 105.7574 cm^3
• 极化性: 38.357944 Å^3
• 极化表面积: 78.43 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: 1.92
• LOG S: -3.5
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2