5-{[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 448688
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(C(=O)NC)cc1)O)N1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C20H30N4O4/c1-21-18(25)17-5-4-16(28-17)14-22-10-6-20(27)7-11-24(13-15(20)12-22)19(26)23-8-2-3-9-23/h4-5,15,27H,2-3,6-14H2,1H3,(H,21,25)/t15-,20-/m1/s1
• InChIKey: BURWUIDRYHDPSV-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[(4aR*,8aR*)-4a-hydroxy-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.70589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0633512
• LogD (pH = 7.4): -1.4567457
• Log P: -1.1415612
• 摩尔折射率: 105.3479 cm^3
• 极化性: 40.0239 Å^3
• 极化表面积: 89.26 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.91
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3