1-methyl-3-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 516053
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cc3ccccc3n(c1=O)C)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-25-10-7-18-20(24-15-23-18)22(25)8-11-27(12-9-22)14-17-13-16-5-3-4-6-19(16)26(2)21(17)28/h3-6,13,15H,7-12,14H2,1-2H3,(H,23,24)
• InChIKey: KPQIAKGYLXRNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.938131
• LogD (pH = 7.4): -0.117422275
• Log P: 0.9583507
• 摩尔折射率: 112.0873 cm^3
• 极化性: 42.49092 Å^3
• 极化表面积: 55.47 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: 1.73
• LOG S: -3.43
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2