1-{1'-cyclopentanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 490840
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCCC1)nc[nH]2
• InChI: InChI=1S/C19H28N4O3/c1-26-12-16(24)23-9-6-15-17(21-13-20-15)19(23)7-10-22(11-8-19)18(25)14-4-2-3-5-14/h13-14H,2-12H2,1H3,(H,20,21)
• InChIKey: YKJXJJADHROZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-cyclopentanecarbonyl-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'-cyclopentanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(cyclopentylcarbonyl)-5-(methoxyacetyl)-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): -0.6421535
• LogD (pH = 7.4): -0.199707
• Log P: -0.18761343
• 摩尔折射率: 97.4187 cm^3
• 极化性: 37.56562 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: 0.84
• LOG S: -2.55
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3