(4aS,8aR)-6-(4-fluoro-3-methoxybenzoyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 376469
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)c2cc(c(cc2)F)OC)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H25FN2O3/c1-3-9-22-16-8-10-21(12-14(16)5-7-18(22)23)19(24)13-4-6-15(20)17(11-13)25-2/h4,6,11,14,16H,3,5,7-10,12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XBNTYTFGVNLNAM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-fluoro-3-methoxybenzoyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-fluoro-3-methoxybenzoyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-fluoro-3-methoxybenzoyl)-1-propyloctahydro-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): 1.660864
• LogD (pH = 7.4): 1.6608646
• Log P: 1.6608646
• 摩尔折射率: 93.2444 cm^3
• 极化性: 35.395824 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: 2.33
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4