1-[1'-(5-fluoropyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 837149
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1ncc(cn1)F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(cn1)F)nc[nH]2
• InChI: InChI=1S/C17H21FN6O2/c1-26-10-14(25)24-5-2-13-15(22-11-21-13)17(24)3-6-23(7-4-17)16-19-8-12(18)9-20-16/h8-9,11H,2-7,10H2,1H3,(H,21,22)
• InChIKey: FMJWBGSHDJTQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-fluoropyrimidin-2-yl)-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'-(5-fluoropyrimidin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(5-fluoropyrimidin-2-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7489026
• LogD (pH = 7.4): -0.3064373
• Log P: -0.2943435
• 摩尔折射率: 93.8715 cm^3
• 极化性: 34.731735 Å^3
• 极化表面积: 87.24 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: 1
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3