2-methyl-5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 631308
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N1CC(CCC(=O)N3CCCC3)CCC1)c2)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)C(=O)N(C2=O)C
• InChI: InChI=1S/C22H27N3O4/c1-23-21(28)17-8-7-16(13-18(17)22(23)29)20(27)25-12-4-5-15(14-25)6-9-19(26)24-10-2-3-11-24/h7-8,13,15H,2-6,9-12,14H2,1H3
• InChIKey: IPGIVMRSGRBYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-methyl-5-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}isoindole-1,3-dione
• 别名: 2-methyl-5-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0455326
• LogD (pH = 7.4): 1.0455331
• Log P: 1.0455331
• 摩尔折射率: 109.7209 cm^3
• 极化性: 40.70465 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -3.67
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4