1-[(4aR,8aS)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 673524
• 分子式: C25H28ClFN2O3
• 平均质量: 458.9528232
• 单一同位素质量: 458.17724867
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H28ClFN2O3/c26-22-16-20(27)9-8-18(22)15-25(31)29-12-4-5-19-17-28(13-10-23(19)29)24(30)11-14-32-21-6-2-1-3-7-21/h1-3,6-9,16,19,23H,4-5,10-15,17H2/t19-,23+/m1/s1
• InChIKey: VACLAWLBLWHZQJ-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(2-chloro-4-fluorophenyl)acetyl]-6-(3-phenoxypropanoyl)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): 3.456126
• LogD (pH = 7.4): 3.4561265
• Log P: 3.4561265
• 摩尔折射率: 121.672 cm^3
• 极化性: 47.06096 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.82
• LOG S: -5.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6