1-{1'-[3-(dimethylamino)pyrazin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 658101
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1c(nccn1)N(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1N(C)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O2/c1-24(2)17-18(21-8-7-20-17)25-10-5-19(6-11-25)16-14(22-13-23-16)4-9-26(19)15(27)12-28-3/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23)
• InChIKey: JJAFOBIERZTEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[3-(dimethylamino)pyrazin-2-yl]-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'-[3-(dimethylamino)pyrazin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 3-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7858411
• LogD (pH = 7.4): -0.3428081
• Log P: -0.33070704
• 摩尔折射率: 107.7866 cm^3
• 极化性: 39.806805 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.54
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4