(3aS,6aS)-2-ethyl-5-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 606511
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1cc(OCCO)ccc1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-2-20-12-18(17(23)24)11-19(10-15(18)16(20)22)9-13-4-3-5-14(8-13)25-7-6-21/h3-5,8,15,21H,2,6-7,9-12H2,1H3,(H,23,24)/t15-,18-/m0/s1
• InChIKey: PNNXIWXWUMNWFB-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-5-[3-(2-hydroxyethoxy)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0973372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7107124
• LogD (pH = 7.4): -2.7138312
• Log P: -2.709865
• 摩尔折射率: 91.4476 cm^3
• 极化性: 35.561817 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.34
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7