(4aR,8aR)-2-[(5-propylfuran-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 316555
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(cc1)CCC)O)N1CCCC1
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C21H33N3O3/c1-2-5-18-6-7-19(27-18)16-22-12-8-21(26)9-13-24(15-17(21)14-22)20(25)23-10-3-4-11-23/h6-7,17,26H,2-5,8-16H2,1H3/t17-,21-/m1/s1
• InChIKey: PAGMECZHVADGKG-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(5-propylfuran-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(5-propylfuran-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(5-propyl-2-furyl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5383669
• LogD (pH = 7.4): 0.23411134
• Log P: 1.0307738
• 摩尔折射率: 105.77 cm^3
• 极化性: 40.734818 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4