(3aS,6aS)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 560515
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1c(c(c(cn1)C)OC)C)CNC2)C(=O)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@@]2([C@H](C1=O)CNC2)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-9-4-18-12(10(2)13(9)23-3)6-19-8-16(15(21)22)7-17-5-11(16)14(19)20/h4,11,17H,5-8H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: ZDOBIBIVLDJYGN-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7118433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5605373
• LogD (pH = 7.4): -2.6664734
• Log P: -2.622483
• 摩尔折射率: 82.5153 cm^3
• 极化性: 32.06361 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4