(4aR,8aR)-2-(2,5-dimethylfuran-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 438488
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)N2CCCC2)C3)O)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cc(oc1C)C)O
• InChI: InChI=1S/C20H29N3O4/c1-14-11-17(15(2)27-14)18(24)22-9-5-20(26)6-10-23(13-16(20)12-22)19(25)21-7-3-4-8-21/h11,16,26H,3-10,12-13H2,1-2H3/t16-,20-/m1/s1
• InChIKey: DCCGCUCPMRAWTB-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(2,5-dimethylfuran-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(2,5-dimethylfuran-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(2,5-dimethyl-3-furoyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3001621
• LogD (pH = 7.4): -0.3001615
• Log P: -0.30016145
• 摩尔折射率: 102.2463 cm^3
• 极化性: 38.34883 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1