(3aR,6aR)-2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 622660
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)c1ncn(c1)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-3-4-17-5-11-6-18(9-14(11,8-17)13(19)20)23(21,22)12-7-16(2)10-15-12/h3,7,10-11H,1,4-6,8-9H2,2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: UBTMOEQEKLVDGV-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(1-methylimidazol-4-ylsulfonyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2426445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.015286
• LogD (pH = 7.4): -3.0682414
• Log P: -3.0157754
• 摩尔折射率: 85.0066 cm^3
• 极化性: 33.06452 Å^3
• 极化表面积: 95.74 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: -0.08
• LOG S: -3.68
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4