4-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 420929
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1C3(OC(=O)C1)CCCC3)CC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H28N4O3/c1-23-9-4-15-17(22-13-21-15)19(23)7-10-24(11-8-19)18(26)14-12-16(25)27-20(14)5-2-3-6-20/h13-14H,2-12H2,1H3,(H,21,22)
• InChIKey: FLGGAFKQFBSDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 12.955618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6365057
• LogD (pH = 7.4): -0.23048435
• Log P: 0.1206998
• 摩尔折射率: 100.146 cm^3
• 极化性: 38.985897 Å^3
• 极化表面积: 78.53 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.46
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1