3-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 770345
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cc3CCCCc3[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-25-9-6-17-18(23-13-22-17)21(25)7-10-26(11-8-21)20(28)15-12-14-4-2-3-5-16(14)24-19(15)27/h12-13H,2-11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: UAPQJLUAZVVTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.959236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9187042
• LogD (pH = 7.4): -0.5008835
• Log P: -0.13306993
• 摩尔折射率: 108.9927 cm^3
• 极化性: 40.76608 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.56
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 1