(3aR,6aR)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 645993
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H24N4O4S/c1-18(2)14-5-4-12(6-17-14)7-19-8-13-9-20(25(3,23)24)11-16(13,10-19)15(21)22/h4-6,13H,7-11H2,1-3H3,(H,21,22)/t13-,16-/m1/s1
• InChIKey: GCTNSPSNNROJFX-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.733933
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3769064
• LogD (pH = 7.4): -3.3928301
• Log P: -3.3581038
• 摩尔折射率: 94.7277 cm^3
• 极化性: 36.798923 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 0.38
• LOG S: -4.28
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4