3-{2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione

• ChemBase编号: 358719
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C[C@@H](CC1)O)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)CCC(C)C)CC(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C22H30N2O5/c1-15(2)8-11-24-20(27)13-22(21(24)28,16-4-6-18(29-3)7-5-16)12-19(26)23-10-9-17(25)14-23/h4-7,15,17,25H,8-14H2,1-3H3/t17-,22?/m1/s1
• InChIKey: HOHZERPLEXDJBI-PLEWWHCXSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[(3R)-3-hydroxy-1-pyrrolidinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.827441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9390921
• LogD (pH = 7.4): 0.93909216
• Log P: 0.93909216
• 摩尔折射率: 107.9749 cm^3
• 极化性: 42.15234 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.84
• LOG S: -4.27
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5