3-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 568221
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: n1(c2c(c(c1C)CC(=O)N1C[C@@H]3[C@H](C1)CNC3)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1C[C@@H]2[C@H](C1)CNC2)C
• InChI: InChI=1S/C23H35N3O2/c1-14(2)11-26-15(3)18(22-19(26)7-23(4,5)8-20(22)27)6-21(28)25-12-16-9-24-10-17(16)13-25/h14,16-17,24H,6-13H2,1-5H3/t16-,17+
• InChIKey: FIFJUTWOTDSVLB-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-2,6,6-trimethyl-1-(2-methylpropyl)-5,7-dihydroindol-4-one
• 别名: 3-{2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-oxoethyl}-1-isobutyl-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3923326
• LogD (pH = 7.4): -1.2560139
• Log P: 1.8476421
• 摩尔折射率: 113.1693 cm^3
• 极化性: 43.466286 Å^3
• 极化表面积: 54.34 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.82
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4