ethyl 2-[1-(3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-2-yl]acetate

• ChemBase编号: 642507
• 分子式: C24H33FN2O5
• 平均质量: 448.5276232
• 单一同位素质量: 448.23735039
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C24H33FN2O5/c1-3-32-23(30)15-18-6-4-5-13-27(18)22(29)10-12-24(11-9-21(28)26-24)16-17-14-19(31-2)7-8-20(17)25/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: FJCIJUZLNXIIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-2-yl]acetate
• 别名: ethyl (1-{3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.459741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1739888
• LogD (pH = 7.4): 2.173989
• Log P: 2.1739895
• 摩尔折射率: 117.1334 cm^3
• 极化性: 45.60754 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.76
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7