(3aS,6aS)-2-methyl-5-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 732361
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: [C@@]12([C@H](CN(C1)Cc1oc(CN(S(=O)(=O)C)C)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(o1)CN(S(=O)(=O)C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O5S/c1-17-6-12-7-19(11-16(12,10-17)15(20)21)9-14-5-4-13(24-14)8-18(2)25(3,22)23/h4-5,12H,6-11H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: TVCPMHXYGYPVBQ-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8327324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.762665
• LogD (pH = 7.4): -4.1926837
• Log P: -3.9559593
• 摩尔折射率: 92.9536 cm^3
• 极化性: 36.807354 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -5.49
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5