methyl (1R,3R,3aR,6aS)-1-butyl-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 757614
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CCCC)C1CCOCC1
• Canonical SMILES: CCCC[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)CC)C1CCOCC1)C(=O)OC
• InChI: InChI=1S/C19H30N2O5/c1-4-6-9-19(18(24)25-3)14-13(16(22)21(5-2)17(14)23)15(20-19)12-7-10-26-11-8-12/h12-15,20H,4-11H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: HGXNPOIURWHLSD-DEXNDLTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3R,3aR,6aS)-1-butyl-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3R,3aR,6aS)-1-butyl-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3R*,3aR*,6aS*)-1-butyl-5-ethyl-4,6-dioxo-3-(tetrahydro-2H-pyran-4-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.803152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6359941
• LogD (pH = 7.4): 0.8810082
• Log P: 1.1175315
• 摩尔折射率: 94.7979 cm^3
• 极化性: 37.86082 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7