5-ethyl-1'-[6-(methoxymethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 466799
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1nc(COC)ccc1)CC2
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-3-25-10-7-16-18(22-14-21-16)20(25)8-11-24(12-9-20)19(26)17-6-4-5-15(23-17)13-27-2/h4-6,14H,3,7-13H2,1-2H3,(H,21,22)
• InChIKey: IMLUPSRRPPDLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[6-(methoxymethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[6-(methoxymethyl)pyridine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4885753
• LogD (pH = 7.4): -0.022369826
• Log P: 0.42708915
• 摩尔折射率: 104.028 cm^3
• 极化性: 39.618206 Å^3
• 极化表面积: 74.35 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: 0.0
• LOG S: -3.2
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4