(3aR,6aS)-5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 602713
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H27N3O2/c1-18-16(21)13-10-19(11-14(13)17(18)22)9-12-5-4-8-20-7-3-2-6-15(12)20/h12-15H,2-11H2,1H3/t12-,13-,14+,15+/m0/s1
• InChIKey: RBBSRGFBTHJVJA-BYNSBNAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR,6aS)-2-methyl-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: 18.26943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.5469317
• LogD (pH = 7.4): -3.1818755
• Log P: 0.42105517
• 摩尔折射率: 85.3245 cm^3
• 极化性: 33.46397 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.53
• LOG S: -2.73
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2