2-methoxy-1-(1'-{spiro[2.3]hexane-1-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 761090
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1C3(C1)CCC3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CC31CCC3)nc[nH]2
• InChI: InChI=1S/C20H28N4O3/c1-27-12-16(25)24-8-3-15-17(22-13-21-15)20(24)6-9-23(10-7-20)18(26)14-11-19(14)4-2-5-19/h13-14H,2-12H2,1H3,(H,21,22)
• InChIKey: PFWIOBQYQCOUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{spiro[2.3]hexane-1-carbonyl}-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'-{spiro[2.3]hexane-1-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-(methoxyacetyl)-1'-(spiro[2.3]hex-1-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96338236
• LogD (pH = 7.4): -0.52093536
• Log P: -0.50884175
• 摩尔折射率: 100.0392 cm^3
• 极化性: 38.68147 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.48
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3