(3aS,6aS)-2-[2-(1H-indazol-3-yl)acetyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 642869
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1n[nH]c3c1cccc3)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1n[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-20-7-11-8-21(10-17(11,9-20)16(23)24)15(22)6-14-12-4-2-3-5-13(12)18-19-14/h2-5,11H,6-10H2,1H3,(H,18,19)(H,23,24)/t11-,17-/m0/s1
• InChIKey: BVGKACXCWAIKHR-GTNSWQLSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.1456537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5147285
• LogD (pH = 7.4): -2.51687
• Log P: -2.5137432
• 摩尔折射率: 88.2939 cm^3
• 极化性: 34.847214 Å^3
• 极化表面积: 89.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.17
• 极化表面积: 89.53 Å^2