1-{1'-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 791158
• 分子式: C19H27N7O3
• 平均质量: 401.46278
• 单一同位素质量: 401.21753776
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cn1c(cc(n1)C)N)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1nc(cc1N)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O3/c1-13-9-15(20)26(23-13)10-16(27)24-7-4-19(5-8-24)18-14(21-12-22-18)3-6-25(19)17(28)11-29-2/h9,12H,3-8,10-11,20H2,1-2H3,(H,21,22)
• InChIKey: SQBYNUOLONXXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1-{2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

Provided by Chembridge

• Log P: -0.72
• LOG S: -2.82
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 117.765 cm^3
• 极化性: 40.277836 Å^3
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8397646
• LogD (pH = 7.4): -2.3747656
• Log P: -2.362377