2-methoxy-1-{1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 359535
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CCC(c1ccc(o1)C)C)nc[nH]2
• InChI: InChI=1S/C22H32N4O3/c1-16(19-5-4-17(2)29-19)6-10-25-12-8-22(9-13-25)21-18(23-15-24-21)7-11-26(22)20(27)14-28-3/h4-5,15-16H,6-14H2,1-3H3,(H,23,24)
• InChIKey: SPRYSVHIFDUCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[3-(5-methylfuran-2-yl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[3-(5-methyl-2-furyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3500805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4758103
• LogD (pH = 7.4): -0.565864
• Log P: 0.843135
• 摩尔折射率: 112.6811 cm^3
• 极化性: 43.049763 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.79
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6