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

• ChemBase编号: 679810
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(c(cc3)F)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H25FN2O3/c1-13-11-14(3-5-16(13)20)19(25)21-9-7-17-15(12-21)4-6-18(24)22(17)8-2-10-23/h3,5,11,15,17,23H,2,4,6-10,12H2,1H3/t15-,17+/m0/s1
• InChIKey: VVRSJSPCIGETDR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-fluoro-3-methylbenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-fluoro-3-methylbenzoyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-fluoro-3-methylbenzoyl)-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8224839
• LogD (pH = 7.4): 0.8224846
• Log P: 0.8224846
• 摩尔折射率: 93.7075 cm^3
• 极化性: 35.269054 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4