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

• ChemBase编号: 736962
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)CCc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)CCc1cccnc1
• InChI: InChI=1S/C16H21N3O5S/c1-25(23,24)19-9-13-8-18(10-16(13,11-19)15(21)22)14(20)5-4-12-3-2-6-17-7-12/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,21,22)/t13-,16-/m1/s1
• InChIKey: YKKRASRCXDVEDA-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6233423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1595275
• LogD (pH = 7.4): -4.7126417
• Log P: -2.5500646
• 摩尔折射率: 88.9671 cm^3
• 极化性: 35.4004 Å^3
• 极化表面积: 107.88 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: -0.16
• LOG S: -1.75
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 4