6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide

• ChemBase编号: 773351
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(c2nc(C(=O)N)ccc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: NC(=O)c1cccc(n1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C14H20N4O2/c15-13(19)11-2-1-3-12(17-11)18-7-5-14(20)4-6-16-8-10(14)9-18/h1-3,10,16,20H,4-9H2,(H2,15,19)/t10-,14-/m0/s1
• InChIKey: KFRSFGCEKKMVAD-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide
• IUPAC传统名: 6-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]pyridine-2-carboxamide
• 别名: 6-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.011612
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7277572
• LogD (pH = 7.4): -2.6810892
• Log P: -0.54574883
• 摩尔折射率: 76.2763 cm^3
• 极化性: 28.8525 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.33
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 2