(4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(4-fluorophenyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 617376
• 分子式: C26H31FN2O4
• 平均质量: 454.5337432
• 单一同位素质量: 454.2267857
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3ccc(F)cc3)CC2)CCC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C(=O)Cc2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C26H31FN2O4/c1-32-23-9-5-19(15-24(23)33-2)11-14-29-22-12-13-28(17-20(22)6-10-25(29)30)26(31)16-18-3-7-21(27)8-4-18/h3-5,7-9,15,20,22H,6,10-14,16-17H2,1-2H3/t20-,22+/m1/s1
• InChIKey: XWDVTPICZCPZGS-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6171622
• LogD (pH = 7.4): 2.6171627
• Log P: 2.6171627
• 摩尔折射率: 123.854 cm^3
• 极化性: 47.69039 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: 4.29
• LOG S: -3.65
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5