2-methoxy-1-[1'-(pyrrolidine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 449917
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CNCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCNC1)nc[nH]2
• InChI: InChI=1S/C18H27N5O3/c1-26-11-15(24)23-7-3-14-16(21-12-20-14)18(23)4-8-22(9-5-18)17(25)13-2-6-19-10-13/h12-13,19H,2-11H2,1H3,(H,20,21)
• InChIKey: UCWCOBRRGSXCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(pyrrolidine-3-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'-(pyrrolidine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(pyrrolidin-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.356059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7306943
• LogD (pH = 7.4): -4.918793
• Log P: -2.1781113
• 摩尔折射率: 96.4941 cm^3
• 极化性: 37.26173 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.42
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3