2-(naphthalen-1-ylmethyl)-4-{4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 321378
• 分子式: C35H32N4O4
• 平均质量: 572.65298
• 单一同位素质量: 572.24235552
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CN2C(=O)CC(C2)c2ccccc2)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C35H32N4O4/c40-31-20-27(24-8-2-1-3-9-24)21-38(31)23-32(41)37-18-16-36(17-19-37)30-15-7-14-29-33(30)35(43)39(34(29)42)22-26-12-6-11-25-10-4-5-13-28(25)26/h1-15,27H,16-23H2
• InChIKey: ZHHAPYYYFWRYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-ylmethyl)-4-{4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(naphthalen-1-ylmethyl)-4-{4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(1-naphthylmethyl)-4-{4-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 19.452463
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6572783
• LogD (pH = 7.4): 3.6572793
• Log P: 3.6572793
• 摩尔折射率: 165.1863 cm^3
• 极化性: 63.16998 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.97
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6