(3aR,6aS)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidine-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 617008
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(S(=O)(=O)N2CCCC2)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O5S/c19-13-12-8-18(24(22,23)17-5-1-2-6-17)10-15(12,14(20)21)9-16(13)7-11-3-4-11/h11-12H,1-10H2,(H,20,21)/t12-,15+/m0/s1
• InChIKey: RQZNFUQUQCODHR-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidine-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidine-1-sulfonyl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-(pyrrolidin-1-ylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9015238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9171765
• LogD (pH = 7.4): -4.5257263
• Log P: -1.3128937
• 摩尔折射率: 85.2542 cm^3
• 极化性: 34.172707 Å^3
• 极化表面积: 98.23 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: -0.97
• LOG S: -2.29
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 3