3-(3-fluorophenyl)-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 650310
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(COC)CCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C25H28FN3O4/c1-33-17-19-6-4-10-28(15-19)22(30)12-25(20-7-2-8-21(26)11-20)13-23(31)29(24(25)32)16-18-5-3-9-27-14-18/h2-3,5,7-9,11,14,19H,4,6,10,12-13,15-17H2,1H3
• InChIKey: VHFCRCWBGRLWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-{2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-{2-[3-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2688131
• LogD (pH = 7.4): 1.3395897
• Log P: 1.3405917
• 摩尔折射率: 120.0974 cm^3
• 极化性: 46.231846 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -4.48
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6