(3aR,6aS)-5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 536447
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H25N3O2/c20-15-12-9-18(10-13(12)16(21)17-15)8-11-4-3-7-19-6-2-1-5-14(11)19/h11-14H,1-10H2,(H,17,20,21)/t11-,12-,13+,14+/m0/s1
• InChIKey: RTZHLZMVGUVWFU-IGQOVBAYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR,6aS)-5-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 9.622055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.7650867
• LogD (pH = 7.4): -3.3618798
• Log P: -0.76575804
• 摩尔折射率: 80.4278 cm^3
• 极化性: 31.625275 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2