(3aR,6aS)-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 721149
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)CC(CN1CCOCC1)(C)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)CC(CN1CCOCC1)(C)C)C(=O)O
• InChI: InChI=1S/C16H27N3O4/c1-15(2,9-18-3-5-23-6-4-18)10-19-7-12-13(20)17-8-16(12,11-19)14(21)22/h12H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12-,16+/m0/s1
• InChIKey: GTBZWENPVOKUEV-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -3.353674
• Log P: -3.3412654
• 摩尔折射率: 85.1525 cm^3
• 极化性: 33.533676 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3034782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9789145

Provided by Chembridge

• Log P: -0.69
• LOG S: -2.29
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2