N-({6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 786243
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2ncc(CNC(=O)C)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H24N4O2/c1-12(21)18-8-13-2-3-15(19-9-13)20-7-5-16(22)4-6-17-10-14(16)11-20/h2-3,9,14,17,22H,4-8,10-11H2,1H3,(H,18,21)/t14-,16-/m0/s1
• InChIKey: YQLIVTBVNVMETO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.334227
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.6700535
• LogD (pH = 7.4): -2.9939208
• Log P: -0.8376244
• 摩尔折射率: 85.4871 cm^3
• 极化性: 32.72815 Å^3
• 极化表面积: 77.49 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: 3
• Log P: -1.08
• LOG S: -1.81
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 3