(3aR,6aS)-2-methyl-5-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 787400
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1c(OCCN2CCOCC2)cccc1)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-21-19(24)16-13-23(14-17(16)20(21)25)12-15-4-2-3-5-18(15)27-11-8-22-6-9-26-10-7-22/h2-5,16-17H,6-14H2,1H3/t16-,17+
• InChIKey: DYWSUCZMVLTGCJ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-methyl-5-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-2-methyl-5-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-2-methyl-5-[2-(2-morpholin-4-ylethoxy)benzyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.257504
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6215107
• LogD (pH = 7.4): -0.84786355
• Log P: 0.34890428
• 摩尔折射率: 101.5114 cm^3
• 极化性: 39.640472 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6