1-(2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 437186
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cn1c(=O)nccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1cccnc1=O
• InChI: InChI=1S/C20H24N6O3/c27-16(12-25-8-1-7-21-19(25)29)24-10-5-20(6-11-24)17-15(22-13-23-17)4-9-26(20)18(28)14-2-3-14/h1,7-8,13-14H,2-6,9-12H2,(H,22,23)
• InChIKey: IXXBBHBZJOKDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-{2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.349915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0785842
• LogD (pH = 7.4): -1.6361248
• Log P: -1.6240306
• 摩尔折射率: 105.1797 cm^3
• 极化性: 39.72177 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.56
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3