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

• ChemBase编号: 342182
• 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)c3c(cc(s3)C)OC)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1sc(cc1OC)C)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-4-5-18-7-12-8-19(10-17(12,9-18)16(21)22)15(20)14-13(23-3)6-11(2)24-14/h4,6,12H,1,5,7-10H2,2-3H3,(H,21,22)/t12-,17-/m1/s1
• InChIKey: VJNJRSMVNLZXPZ-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-methoxy-5-methylthiophene-2-carbonyl)-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-methoxy-5-methylthiophene-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-[(3-methoxy-5-methyl-2-thienyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5816774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.070493
• LogD (pH = 7.4): -1.0761436
• Log P: -1.067816
• 摩尔折射率: 92.1715 cm^3
• 极化性: 34.937256 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5