1-(1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1-oxopropan-2-yl)pyrrolidin-2-one

• ChemBase编号: 663311
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C(N1C(=O)CCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H27N5O3/c1-13(23-8-3-4-16(23)26)18(27)22-10-6-19(7-11-22)17-15(20-12-21-17)5-9-24(19)14(2)25/h12-13H,3-11H2,1-2H3,(H,20,21)
• InChIKey: LBXZNVIGNILYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.222822
• LogD (pH = 7.4): -1.7803599
• Log P: -1.7682654
• 摩尔折射率: 99.4535 cm^3
• 极化性: 38.10663 Å^3
• 极化表面积: 89.61 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: -0.68
• LOG S: -2.65
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2