(3aR,6aR)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 431701
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-12(21)20-9-14-8-19(10-18(14,11-20)17(22)23)7-13-2-3-15-16(6-13)25-5-4-24-15/h2-3,6,14H,4-5,7-11H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: BMLOUFYFJZQACG-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.86303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8191915
• LogD (pH = 7.4): -2.8329
• Log P: -2.8190331
• 摩尔折射率: 89.4989 cm^3
• 极化性: 34.90155 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.81
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3