(4aR,8aS)-6-(3-fluorobenzoyl)-1-[(2-methoxyphenyl)methyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 832461
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)c2cc(F)ccc2)C[C@@H]2[C@@H](N(Cc3c(OC)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O2/c1-28-22-10-3-2-6-19(22)16-25-12-5-8-18-15-26(13-11-21(18)25)23(27)17-7-4-9-20(24)14-17/h2-4,6-7,9-10,14,18,21H,5,8,11-13,15-16H2,1H3/t18-,21+/m1/s1
• InChIKey: PGEDYELRNRETLL-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(3-fluorobenzoyl)-1-[(2-methoxyphenyl)methyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(3-fluorobenzoyl)-1-[(2-methoxyphenyl)methyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(3-fluorobenzoyl)-1-(2-methoxybenzyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.378771
• LogD (pH = 7.4): 2.0585485
• Log P: 3.4579074
• 摩尔折射率: 108.9589 cm^3
• 极化性: 41.562435 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3