(3aS,6aS)-2-methyl-5-[3-(methylcarbamoyl)benzenesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 828982
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H21N3O5S/c1-17-14(20)11-4-3-5-13(6-11)25(23,24)19-8-12-7-18(2)9-16(12,10-19)15(21)22/h3-6,12H,7-10H2,1-2H3,(H,17,20)(H,21,22)/t12-,16-/m0/s1
• InChIKey: LTOPIANEEQZTCR-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[3-(methylcarbamoyl)benzenesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[3-(methylcarbamoyl)benzenesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-({3-[(methylamino)carbonyl]phenyl}sulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.436753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3730032
• LogD (pH = 7.4): -3.3938258
• Log P: -3.373392
• 摩尔折射率: 91.654 cm^3
• 极化性: 35.70867 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.42
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3