5-cyclopropanecarbonyl-1'-(quinolin-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 349055
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccc3c1cccn3)nc[nH]2)C1CC1
• InChI: InChI=1S/C24H27N5O/c30-23(17-6-7-17)29-12-8-21-22(27-16-26-21)24(29)9-13-28(14-10-24)15-18-3-1-5-20-19(18)4-2-11-25-20/h1-5,11,16-17H,6-10,12-15H2,(H,26,27)
• InChIKey: OQADLSRMNGROSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(quinolin-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(quinolin-5-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(quinolin-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5691316
• LogD (pH = 7.4): 0.32770896
• Log P: 1.7526042
• 摩尔折射率: 116.026 cm^3
• 极化性: 46.00533 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3