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

• ChemBase编号: 420629
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C[C@H]2[C@H](CC1)CCCC2)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CC[C@H]2[C@H](C1)CCCC2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H34N2O3/c33-27(31-17-16-22-8-4-5-9-24(22)20-31)18-30(19-28(34)32(29(30)35)26-14-15-26)25-12-10-23(11-13-25)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,24,26H,4-5,8-9,14-20H2/t22-,24-,30?/m0/s1
• InChIKey: FZZSRDRZTLHFMY-SSXMNXENSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.268305
• LogD (pH = 7.4): 4.268305
• Log P: 4.268305
• 摩尔折射率: 135.14 cm^3
• 极化性: 54.00543 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: 4.96
• LOG S: -7.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5