1,3-dimethyl-6-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 587339
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H22N4O4/c1-21-14-7-5-4-6-13(14)20(18(21)27)8-10-24(11-9-20)17(26)15-12-16(25)23(3)19(28)22(15)2/h4-7,12H,8-11H2,1-3H3
• InChIKey: BROIOBIFTSYRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-({1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05185215
• LogD (pH = 7.4): -0.051851787
• Log P: -0.051851783
• 摩尔折射率: 102.9967 cm^3
• 极化性: 38.562428 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.06
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 1