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

• ChemBase编号: 520290
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1ccc(OCc2ncccc2)cc1)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H21N3O3/c1-22-19(24)17-11-23(12-18(17)20(22)25)10-14-5-7-16(8-6-14)26-13-15-4-2-3-9-21-15/h2-9,17-18H,10-13H2,1H3/t17-,18+
• InChIKey: OBSPZJYHENDTBF-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.257563
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9195268
• LogD (pH = 7.4): -0.21685019
• Log P: 1.1370327
• 摩尔折射率: 96.3513 cm^3
• 极化性: 37.61995 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5