(3aR,6aR)-2-(prop-2-en-1-yl)-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 698396
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: [C@]12([C@@H](CN(C1)Cc1cscc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C15H20N2O2S/c1-2-4-16-7-13-8-17(6-12-3-5-20-9-12)11-15(13,10-16)14(18)19/h2-3,5,9,13H,1,4,6-8,10-11H2,(H,18,19)/t13-,15-/m1/s1
• InChIKey: GPSYBUIDVZBCIR-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2663572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9808154
• LogD (pH = 7.4): -1.3685703
• Log P: -1.0914053
• 摩尔折射率: 80.5388 cm^3
• 极化性: 31.104687 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5