2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 845793
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1C[C@H]2[C@@](CC1)(CCN(S(=O)(=O)C)C2)O
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H26N4O4S/c1-27(25,26)22-8-6-18(24)5-7-21(10-13(18)11-22)17-14(16(19)23)9-12-3-2-4-15(12)20-17/h9,13,24H,2-8,10-11H2,1H3,(H2,19,23)/t13-,18-/m1/s1
• InChIKey: IJGCLCOUQWPTBX-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.892118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.555476
• LogD (pH = 7.4): -0.96209776
• Log P: -0.94501656
• 摩尔折射率: 102.2726 cm^3
• 极化性: 39.195175 Å^3
• 极化表面积: 116.83 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.41
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 2