2-{[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 779690
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(=O)c(co1)OC)O)N1CCCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C20H29N3O5/c1-27-18-14-28-16(10-17(18)24)13-21-8-4-20(26)5-9-23(12-15(20)11-21)19(25)22-6-2-3-7-22/h10,14-15,26H,2-9,11-13H2,1H3/t15-,20-/m1/s1
• InChIKey: NFUYVNWOQKADTP-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9257823
• LogD (pH = 7.4): -0.85423595
• Log P: -0.789676
• 摩尔折射率: 106.2474 cm^3
• 极化性: 40.17694 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.52
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3