(4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[4-(3-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 346988
• 分子式: C27H34FN3O2
• 平均质量: 451.5761632
• 单一同位素质量: 451.26350556
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(c4cc(F)ccc4)cc3)CC2)CCC1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)c1cccc(c1)F)CC
• InChI: InChI=1S/C27H34FN3O2/c1-3-29(4-2)16-17-31-25-14-15-30(19-23(25)12-13-26(31)32)27(33)21-10-8-20(9-11-21)22-6-5-7-24(28)18-22/h5-11,18,23,25H,3-4,12-17,19H2,1-2H3/t23-,25+/m1/s1
• InChIKey: NURJPXFAOCGWJR-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[4-(3-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(diethylamino)ethyl]-6-[4-(3-fluorophenyl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(diethylamino)ethyl]-6-[(3'-fluoro-4-biphenylyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11150726
• LogD (pH = 7.4): 1.6990056
• Log P: 3.3186913
• 摩尔折射率: 130.1611 cm^3
• 极化性: 50.8151 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4