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

• ChemBase编号: 347210
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(c4cc(F)ccc4)cc3)CC2)CCC1=O)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)c1cccc(c1)F)C
• InChI: InChI=1S/C26H32FN3O2/c1-28(2)14-4-15-30-24-13-16-29(18-22(24)11-12-25(30)31)26(32)20-9-7-19(8-10-20)21-5-3-6-23(27)17-21/h3,5-10,17,22,24H,4,11-16,18H2,1-2H3/t22-,24+/m1/s1
• InChIKey: NWMZOEBCXABSFE-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[4-(3-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[4-(3-fluorophenyl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[3-(dimethylamino)propyl]-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): -0.6586852
• LogD (pH = 7.4): 0.7727621
• Log P: 2.665035
• 摩尔折射率: 125.5293 cm^3
• 极化性: 48.97216 Å^3
• 极化表面积: 43.86 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: 3.29
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5