1-[(4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 376547
• 分子式: C29H30FN3O2
• 平均质量: 471.5658032
• 单一同位素质量: 471.23220544
• SMILES: N1(C(=O)c2ccc(c3c(F)cccc3)cc2)[C@@H]2[C@@H](CN(C(=O)CCc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCc1cccnc1)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C29H30FN3O2/c30-26-8-2-1-7-25(26)22-10-12-23(13-11-22)29(35)33-17-4-6-24-20-32(18-15-27(24)33)28(34)14-9-21-5-3-16-31-19-21/h1-3,5,7-8,10-13,16,19,24,27H,4,6,9,14-15,17-18,20H2/t24-,27+/m1/s1
• InChIKey: IFBPQSLQQICUOL-SQHAQQRYSA-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]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-octahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-[(2'-fluoro-4-biphenylyl)carbonyl]-6-[3-(3-pyridinyl)propanoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7345493
• LogD (pH = 7.4): 3.8251393
• Log P: 3.8264613
• 摩尔折射率: 134.4565 cm^3
• 极化性: 52.462082 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -6.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5