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

• ChemBase编号: 622489
• 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)CC)CCN(C(=O)C1CN(C(=O)C1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CC(=O)N(C1)C)nc[nH]2
• InChI: InChI=1S/C19H27N5O3/c1-3-15(25)24-7-4-14-17(21-12-20-14)19(24)5-8-23(9-6-19)18(27)13-10-16(26)22(2)11-13/h12-13H,3-11H2,1-2H3,(H,20,21)
• InChIKey: ZUYCSHMSRHXLLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1903803
• LogD (pH = 7.4): -1.7479194
• Log P: -1.7358252
• 摩尔折射率: 99.5878 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: -0.8
• LOG S: -2.55
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2