3-(3-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 526243
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)C2CCc3c(C2)cccc3)CC(=O)N(C1=O)C
• InChI: InChI=1S/C28H33N3O4/c1-29-25(32)18-28(27(29)34,22-8-5-9-24(17-22)35-2)19-26(33)31-14-12-30(13-15-31)23-11-10-20-6-3-4-7-21(20)16-23/h3-9,17,23H,10-16,18-19H2,1-2H3
• InChIKey: KXFQPBGLZMYRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(3-methoxyphenyl)-1-methyl-3-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1871616
• LogD (pH = 7.4): 1.9203726
• Log P: 2.4745524
• 摩尔折射率: 133.6923 cm^3
• 极化性: 51.737747 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.634472

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.32
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4