(4aS,8aR)-6-[2-(4-fluoro-2-methylphenyl)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 864456
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3c(cc(cc3)F)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C21H29FN2O3/c1-15-12-18(22)6-4-16(15)13-21(26)23-10-8-19-17(14-23)5-7-20(25)24(19)9-3-11-27-2/h4,6,12,17,19H,3,5,7-11,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: VAUKKOMTVACBLI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(4-fluoro-2-methylphenyl)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4-fluoro-2-methylphenyl)acetyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-fluoro-2-methylphenyl)acetyl]-1-(3-methoxypropyl)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): 1.4457759
• LogD (pH = 7.4): 1.4457765
• Log P: 1.4457765
• 摩尔折射率: 102.5101 cm^3
• 极化性: 39.21231 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: 2.27
• LOG S: -3.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6