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

• ChemBase编号: 790042
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)NC)nc[nH]2
• InChI: InChI=1S/C20H26N6O3/c1-21-16-11-14(3-7-22-16)19(28)25-9-5-20(6-10-25)18-15(23-13-24-18)4-8-26(20)17(27)12-29-2/h3,7,11,13H,4-6,8-10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: BUBUEAVKRYOSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(methylamino)pyridine-4-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'-[2-(methylamino)pyridine-4-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 4-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6965638
• LogD (pH = 7.4): -1.1661574
• Log P: -1.1528093
• 摩尔折射率: 109.8384 cm^3
• 极化性: 40.568653 Å^3
• 极化表面积: 103.45 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: 2
• Log P: -0.52
• LOG S: -2.97
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4