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

• ChemBase编号: 393089
• 分子式: C29H30FN3O2
• 平均质量: 471.5658032
• 单一同位素质量: 471.23220544
• SMILES: N1(C(=O)c2ccc(c3cc(F)ccc3)cc2)[C@@H]2[C@@H](CN(C(=O)CCc3cnccc3)CC2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C29H30FN3O2/c30-26-7-1-5-24(18-26)22-9-11-23(12-10-22)29(35)33-16-3-6-25-20-32(17-14-27(25)33)28(34)13-8-21-4-2-15-31-19-21/h1-2,4-5,7,9-12,15,18-19,25,27H,3,6,8,13-14,16-17,20H2/t25-,27+/m1/s1
• InChIKey: QOWWCFCBJSOZCK-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[4-(3-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[4-(3-fluorophenyl)benzoyl]-octahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-[(3'-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: 52.457867 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: -6.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5