5-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 473115
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)c2cc3c(C(=O)N(C3)CCN3CCCCC3)cc2)C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C22H30N4O2/c27-21(26-13-17-6-7-23-20(17)15-26)16-4-5-19-18(12-16)14-25(22(19)28)11-10-24-8-2-1-3-9-24/h4-5,12,17,20,23H,1-3,6-11,13-15H2/t17-,20+/m0/s1
• InChIKey: CALMEYKNNQVEOI-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 5-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]-2-[2-(piperidin-1-yl)ethyl]-3H-isoindol-1-one
• 别名: 5-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylcarbonyl]-2-(2-piperidin-1-ylethyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.834123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1411657
• LogD (pH = 7.4): -3.009849
• Log P: 0.77905774
• 摩尔折射率: 110.4931 cm^3
• 极化性: 41.90811 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.0
• LOG S: -3.3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4