(3aR,6aR)-2-methyl-N-[2-(quinolin-8-yloxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 576082
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C19H24N4O2/c1-23-11-15-10-20-12-19(15,13-23)18(24)22-8-9-25-16-6-2-4-14-5-3-7-21-17(14)16/h2-7,15,20H,8-13H2,1H3,(H,22,24)/t15-,19-/m1/s1
• InChIKey: OBYGOPFMANWQNK-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-[2-(quinolin-8-yloxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-[2-(quinolin-8-yloxy)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[2-(quinolin-8-yloxy)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5039215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3489666
• LogD (pH = 7.4): -3.3178313
• Log P: 0.28242636
• 摩尔折射率: 95.5554 cm^3
• 极化性: 38.850597 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.43
• LOG S: -3.76
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5