1-{1'-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 731940
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(n(nc1C)C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1c(C)nn(c1C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-5-18(27)26-9-6-17-19(22-13-21-17)20(26)7-10-25(11-8-20)12-16-14(2)23-24(4)15(16)3/h13H,5-12H2,1-4H3,(H,21,22)
• InChIKey: DTMIKUWNSZEUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(trimethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 5-propionyl-1'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.5972304
• LogD (pH = 7.4): -0.6091235
• Log P: 0.27448073
• 摩尔折射率: 117.977 cm^3
• 极化性: 40.361214 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.350011
• 质子受体: 4
• 质子供体: 1