3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 342737
• 分子式: C26H30N2O3S
• 平均质量: 450.593
• 单一同位素质量: 450.19771383
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C[C@H]2[C@H](CC1)CCCC2)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H30N2O3S/c29-23(27-13-12-19-7-4-5-8-20(19)17-27)15-26(21-9-2-1-3-10-21)16-24(30)28(25(26)31)18-22-11-6-14-32-22/h1-3,6,9-11,14,19-20H,4-5,7-8,12-13,15-18H2/t19-,20-,26?/m0/s1
• InChIKey: DQURCDHZDQZVST-JRPFNRNASA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-oxoethyl}-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55969
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.792869
• LogD (pH = 7.4): 3.7928693
• Log P: 3.7928693
• 摩尔折射率: 124.2951 cm^3
• 极化性: 48.344677 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -6.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5