(4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 505363
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc(cc3)OC)F)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C19H27FN2O3/c1-25-16-5-3-14(17(20)11-16)12-21-9-7-18-15(13-21)4-6-19(24)22(18)8-2-10-23/h3,5,11,15,18,23H,2,4,6-10,12-13H2,1H3/t15-,18+/m0/s1
• InChIKey: UCVNEFIBYAFHAM-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-fluoro-4-methoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5650694
• LogD (pH = 7.4): 0.18308307
• Log P: 0.7947963
• 摩尔折射率: 94.8004 cm^3
• 极化性: 36.52207 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6