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

• ChemBase编号: 661336
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1([C@H]2[C@H](CN(C(=O)COc3ccc(F)cc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O4/c1-26-12-2-10-23-18-9-11-22(13-15(18)3-8-19(23)24)20(25)14-27-17-6-4-16(21)5-7-17/h4-7,15,18H,2-3,8-14H2,1H3/t15-,18+/m0/s1
• InChIKey: FJSKPGLPLUSWJL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(4-fluorophenoxy)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4-fluorophenoxy)acetyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-fluorophenoxy)acetyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.583084
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6149184
• LogD (pH = 7.4): 0.6149188
• Log P: 0.6149188
• 摩尔折射率: 98.7091 cm^3
• 极化性: 38.166862 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7