1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 539404
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1cccn1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H25N5O3/c1-24-9-2-3-16(24)17(27)20(29)25-11-7-21(8-12-25)18-15(22-13-23-18)6-10-26(21)19(28)14-4-5-14/h2-3,9,13-14H,4-8,10-12H2,1H3,(H,22,23)
• InChIKey: TWIZCNLCWFHRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4197882
• LogD (pH = 7.4): 0.02267102
• Log P: 0.034765285
• 摩尔折射率: 106.9083 cm^3
• 极化性: 40.47545 Å^3
• 极化表面积: 91.3 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: -0.93
• LOG S: -2.6
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3