(4aS,8aR)-1-(3-hydroxypropyl)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 654848
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-11-3-9-23-16-7-10-22(12-14(16)5-6-18(23)25)19(26)15-13-21-8-2-1-4-17(21)20-15/h1-2,4,8,13-14,16,24H,3,5-7,9-12H2/t14-,16+/m0/s1
• InChIKey: BYRSKEFNWJLTNL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(imidazo[1,2-a]pyridin-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6659736
• LogD (pH = 7.4): -0.66154164
• Log P: -0.6614848
• 摩尔折射率: 97.9563 cm^3
• 极化性: 36.793907 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4