(3aR,6aR)-2-(2-methoxyethyl)-5-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 672526
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: [C@]12([C@@H](CN(C1)Cc1sc(cc1)CC(C)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(s1)CC(C)C)C(=O)O
• InChI: InChI=1S/C19H30N2O3S/c1-14(2)8-16-4-5-17(25-16)11-21-10-15-9-20(6-7-24-3)12-19(15,13-21)18(22)23/h4-5,14-15H,6-13H2,1-3H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: KQZJRHVGDPHFTK-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyethyl)-5-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyethyl)-5-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(5-isobutyl-2-thienyl)methyl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1858747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0797064
• LogD (pH = 7.4): -0.36615625
• Log P: 0.08885976
• 摩尔折射率: 100.9336 cm^3
• 极化性: 39.33276 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8