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

• ChemBase编号: 409271
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3ccccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H20N2O4S/c1-16-7-13-8-17(11-15(13,10-16)14(18)19)22(20,21)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,19)/t13-,15-/m0/s1
• InChIKey: DOVFHECYDDLQOG-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-phenylmethanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-phenylmethanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(benzylsulfonyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0345104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6845005
• LogD (pH = 7.4): -2.7018626
• Log P: -2.6841848
• 摩尔折射率: 82.2663 cm^3
• 极化性: 32.839573 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.9
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3