(4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 693740
• 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)CCc3cc(F)ccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2O3/c1-27-13-3-11-24-19-10-12-23(15-17(19)7-9-21(24)26)20(25)8-6-16-4-2-5-18(22)14-16/h2,4-5,14,17,19H,3,6-13,15H2,1H3/t17-,19+/m0/s1
• InChIKey: OCOVOBKLXRFAAY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(3-fluorophenyl)propanoyl]-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): 1.3769231
• LogD (pH = 7.4): 1.3769238
• Log P: 1.3769238
• 摩尔折射率: 102.0699 cm^3
• 极化性: 39.288033 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7