5-methyl-1-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 521893
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N6O3/c1-12-9-24(17(27)21-16(12)26)10-14(25)23-7-4-18(5-8-23)15-13(19-11-20-15)3-6-22(18)2/h9,11H,3-8,10H2,1-2H3,(H,19,20)(H,21,26,27)
• InChIKey: RKUNVZSQCHFUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-(2-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.0023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2012706
• LogD (pH = 7.4): -1.7963072
• Log P: -1.4440552
• 摩尔折射率: 98.7569 cm^3
• 极化性: 37.48364 Å^3
• 极化表面积: 101.64 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 2