N-(cyclohex-1-en-1-ylmethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 781095
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCC1=CCCCC1)ccc2)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cccc2C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-2-25-13-7-10-18(25)15-26-16-21-19(11-6-12-20(21)23(26)28)22(27)24-14-17-8-4-3-5-9-17/h6,8,11-12,18H,2-5,7,9-10,13-16H2,1H3,(H,24,27)
• InChIKey: PZDARSATIQZRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.202752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2331753
• LogD (pH = 7.4): 1.4968634
• Log P: 2.7244565
• 摩尔折射率: 113.9564 cm^3
• 极化性: 42.70762 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6