1-[(4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 854463
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N1(C(=O)c2ccc(c3c(F)cccc3)cc2)[C@@H]2[C@@H](CN(C(=O)COC)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C24H27FN2O3/c1-30-16-23(28)26-14-12-22-19(15-26)5-4-13-27(22)24(29)18-10-8-17(9-11-18)20-6-2-3-7-21(20)25/h2-3,6-11,19,22H,4-5,12-16H2,1H3/t19-,22+/m1/s1
• InChIKey: LDRCMPCFYVMPTM-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• 别名: (4aR*,8aS*)-1-[(2'-fluoro-4-biphenylyl)carbonyl]-6-(methoxyacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.833563
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5911036
• LogD (pH = 7.4): 2.5911038
• Log P: 2.5911038
• 摩尔折射率: 113.7439 cm^3
• 极化性: 44.45836 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3