1-[(4aR,8aS)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 704603
• 分子式: C28H33FN2O2
• 平均质量: 448.5722232
• 单一同位素质量: 448.25260653
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@@H]2[C@@H](N(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H33FN2O2/c1-28(2,33)14-12-21-8-10-22(11-9-21)19-30-15-4-6-24-20-31(16-13-26(24)30)27(32)18-23-5-3-7-25(29)17-23/h3,5,7-11,17,24,26,33H,4,6,13,15-16,18-20H2,1-2H3/t24-,26+/m1/s1
• InChIKey: YQXRNTHPKVNHSN-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-octahydro-1,6-naphthyridin-6-yl]-2-(3-fluorophenyl)ethanone
• 别名: 4-(4-{[(4aR*,8aS*)-6-[(3-fluorophenyl)acetyl]octahydro-1,6-naphthyridin-1(2H)-yl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.747568
• LogD (pH = 7.4): 2.2870083
• Log P: 3.9993901
• 摩尔折射率: 128.0519 cm^3
• 极化性: 49.820187 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6