[(1R,3S,3aS,6aR)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 704251
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: [C@H]1([C@H]2[C@@H]([C@@](N1)(CO)C)CN(C2)C)c1c(OCCN2CCN(CC2)C)cccc1
• Canonical SMILES: OC[C@]1(C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O2/c1-22(16-27)19-15-25(3)14-18(19)21(23-22)17-6-4-5-7-20(17)28-13-12-26-10-8-24(2)9-11-26/h4-7,18-19,21,23,27H,8-16H2,1-3H3/t18-,19+,21-,22+/m1/s1
• InChIKey: XHOHVBLOMWBHTN-KIZRIRGWSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: ((1R*,3S*,3aS*,6aR*)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}octahydropyrrolo[3,4-c]pyrrol-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.774114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.1996884
• LogD (pH = 7.4): -3.0954847
• Log P: 0.52251923
• 摩尔折射率: 113.7188 cm^3
• 极化性: 45.01327 Å^3
• 极化表面积: 51.21 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: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.43
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 6