3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 453415
• 分子式: C29H33FN2O4
• 平均质量: 492.5817232
• 单一同位素质量: 492.24243577
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(OCc2ccccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC(C2)OCc2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H33FN2O4/c30-23-11-6-10-22(16-23)29(18-27(34)32(28(29)35)24-12-4-5-13-24)17-26(33)31-15-7-14-25(19-31)36-20-21-8-2-1-3-9-21/h1-3,6,8-11,16,24-25H,4-5,7,12-15,17-20H2
• InChIKey: NYRXUBVVPQAKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8682113
• LogD (pH = 7.4): 3.8682115
• Log P: 3.8682115
• 摩尔折射率: 133.7275 cm^3
• 极化性: 51.89087 Å^3
• 极化表面积: 66.92 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: 4.62
• LOG S: -7.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7