4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)oxane-4-carbonitrile

• ChemBase编号: 354881
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C1(C#N)CCOCC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C1(C#N)CCOCC1)nc[nH]2
• InChI: InChI=1S/C20H29N5O2/c1-2-8-25-9-3-16-17(23-15-22-16)20(25)4-10-24(11-5-20)18(26)19(14-21)6-12-27-13-7-19/h15H,2-13H2,1H3,(H,22,23)
• InChIKey: NTKRXPFJNMJNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)oxane-4-carbonitrile
• IUPAC传统名: 4-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)oxane-4-carbonitrile
• 别名: 4-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.077366
• LogD (pH = 7.4): -0.52748173
• Log P: 0.19667214
• 摩尔折射率: 103.3137 cm^3
• 极化性: 39.47129 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.75
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3