3-[(3aS,6aS)-1-[(6-methylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 433543
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2N(Cc3nc(ccc3)C)CC[C@H]2C1
• Canonical SMILES: Cc1cccc(n1)CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-14-5-4-6-16(22-14)12-24-10-9-15-11-25(13-18(15)24)21(26)20-17-7-2-3-8-19(17)27-23-20/h4-6,15,18H,2-3,7-13H2,1H3/t15-,18+/m0/s1
• InChIKey: AJIMKWMJEDXUFT-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-[(6-methylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[(3aS,6aS)-1-[(6-methylpyridin-2-yl)methyl]-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[(3aS,6aS)-1-[(6-methylpyridin-2-yl)methyl]hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49536893
• LogD (pH = 7.4): 1.8053628
• Log P: 1.9302616
• 摩尔折射率: 103.309 cm^3
• 极化性: 39.06442 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.96
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3