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

• ChemBase编号: 519119
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cc(sc1)C(=O)C)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1csc(c1)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H22N2O4S/c1-3-4-19-7-14-8-20(11-18(14,10-19)17(23)24)16(22)6-13-5-15(12(2)21)25-9-13/h3,5,9,14H,1,4,6-8,10-11H2,2H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: VWIYQLJBIBJBLP-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[2-(5-acetylthiophen-3-yl)acetyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[2-(5-acetylthiophen-3-yl)acetyl]-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(5-acetyl-3-thienyl)acetyl]-5-allylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5262005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.021525
• LogD (pH = 7.4): -2.0259564
• Log P: -2.019152
• 摩尔折射率: 95.1062 cm^3
• 极化性: 36.440716 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6