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

• ChemBase编号: 711455
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: [C@]12([C@@H](CN(C(=O)c3sc(cc3)COC)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC=C)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-3-6-18-7-12-8-19(11-17(12,10-18)16(21)22)15(20)14-5-4-13(24-14)9-23-2/h3-5,12H,1,6-11H2,2H3,(H,21,22)/t12-,17-/m1/s1
• InChIKey: NEJSMBQRHXUDTH-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3800423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5504478
• LogD (pH = 7.4): -1.5578424
• Log P: -1.548868
• 摩尔折射率: 92.0032 cm^3
• 极化性: 35.03323 Å^3
• 极化表面积: 70.08 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: 1.12
• LOG S: -2.71
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6