(4aS,8aR)-6-(5-fluoro-2-methylbenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 856586
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C19H25FN2O3/c1-13-3-5-15(20)11-16(13)19(25)21-9-7-17-14(12-21)4-6-18(24)22(17)8-2-10-23/h3,5,11,14,17,23H,2,4,6-10,12H2,1H3/t14-,17+/m0/s1
• InChIKey: LGPQYSYEVYJNAV-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-fluoro-2-methylbenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-fluoro-2-methylbenzoyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-fluoro-2-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): 0.82248396
• LogD (pH = 7.4): 0.8224846
• Log P: 0.8224846
• 摩尔折射率: 93.7075 cm^3
• 极化性: 35.268932 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: 0.83
• LOG S: -2.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4