(4aR,8aR)-2-{[4-(prop-2-en-1-yloxy)phenyl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 699857
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(cc1)OCC=C)O)N1CCCC1
• Canonical SMILES: C=CCOc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C23H33N3O3/c1-2-15-29-21-7-5-19(6-8-21)16-24-13-9-23(28)10-14-26(18-20(23)17-24)22(27)25-11-3-4-12-25/h2,5-8,20,28H,1,3-4,9-18H2/t20-,23-/m1/s1
• InChIKey: LRNVFQQVEILSBK-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-{[4-(prop-2-en-1-yloxy)phenyl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-{[4-(prop-2-en-1-yloxy)phenyl]methyl}-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[4-(allyloxy)benzyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3150599
• LogD (pH = 7.4): 0.4579736
• Log P: 1.3774533
• 摩尔折射率: 114.7303 cm^3
• 极化性: 44.369923 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.08
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5