(3aS,6aS)-2-methanesulfonyl-5-[(3-methylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 574942
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ncccc1C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)C)Cc1ncccc1C
• InChI: InChI=1S/C15H21N3O4S/c1-11-4-3-5-16-13(11)8-17-6-12-7-18(23(2,21)22)10-15(12,9-17)14(19)20/h3-5,12H,6-10H2,1-2H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: RCOUWSVAEKDNNF-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0482054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.446869
• LogD (pH = 7.4): -3.5788617
• Log P: -3.4481688
• 摩尔折射率: 84.5046 cm^3
• 极化性: 33.73763 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 0.16
• LOG S: -3.89
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3