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

• ChemBase编号: 675018
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CN1CCC(CC1)C)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC1CCN(CC1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H27N3O4/c1-12-3-5-18(6-4-12)9-15(22)20-8-14-7-19(13(2)21)10-17(14,11-20)16(23)24/h12,14H,3-11H2,1-2H3,(H,23,24)/t14-,17-/m1/s1
• InChIKey: BEVLWIWWOHLITP-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9353752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.790268
• LogD (pH = 7.4): -3.8687763
• Log P: -3.7864137
• 摩尔折射率: 88.3197 cm^3
• 极化性: 34.379814 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3