(4aR,8aS)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 636746
• 分子式: C25H28ClFN2O
• 平均质量: 426.9540232
• 单一同位素质量: 426.18741943
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1cccc(c1)F
• InChI: InChI=1S/C25H28ClFN2O/c26-22(15-19-5-2-1-3-6-19)18-28-13-12-24-21(17-28)9-10-25(30)29(24)14-11-20-7-4-8-23(27)16-20/h1-8,15-16,21,24H,9-14,17-18H2/b22-15-/t21-,24+/m1/s1
• InChIKey: ZIXKDCVBHWEVCE-IPEZJBKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-[2-(3-fluorophenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-[2-(3-fluorophenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4909241
• LogD (pH = 7.4): 4.1110306
• Log P: 4.442423
• 摩尔折射率: 121.5819 cm^3
• 极化性: 46.445614 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 5.14
• LOG S: -4.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6