3-(2-{7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 351122
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC2(CN(CC2)CC)CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H31N3O3S/c1-2-27-12-10-25(18-27)11-13-28(19-25)22(30)15-26(20-7-4-3-5-8-20)16-23(31)29(24(26)32)17-21-9-6-14-33-21/h3-9,14H,2,10-13,15-19H2,1H3
• InChIKey: OCDKNOUFGKIOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(7-ethyl-2,7-diazaspiro[4.4]non-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98333687
• LogD (pH = 7.4): 0.47522107
• Log P: 2.3251216
• 摩尔折射率: 128.6623 cm^3
• 极化性: 49.873142 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.34
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5