1-cyclopropyl-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 403642
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(COC)CCCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H30N2O5/c1-29-15-18-5-3-4-12-24(18)20(26)13-23(16-6-10-19(30-2)11-7-16)14-21(27)25(22(23)28)17-8-9-17/h6-7,10-11,17-18H,3-5,8-9,12-15H2,1-2H3
• InChIKey: VVDJCDKGAOSWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-{2-[2-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578024
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3987962
• LogD (pH = 7.4): 1.3987964
• Log P: 1.3987964
• 摩尔折射率: 110.7607 cm^3
• 极化性: 43.33866 Å^3
• 极化表面积: 76.15 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: 1.91
• LOG S: -3.02
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5