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

• ChemBase编号: 488544
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1nn(c2c1c(Cl)ccc2)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1nn(c2c1c(Cl)ccc2)C)C(=O)O
• InChI: InChI=1S/C16H17ClN4O3/c1-20-12-4-2-3-10(17)13(12)11(19-20)6-21-5-9-14(22)18-7-16(9,8-21)15(23)24/h2-4,9H,5-8H2,1H3,(H,18,22)(H,23,24)/t9-,16+/m0/s1
• InChIKey: WDRWPZAHFVRXJN-XXFAHNHDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1067026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3021796
• LogD (pH = 7.4): -2.371689
• Log P: -2.30337
• 摩尔折射率: 98.5605 cm^3
• 极化性: 34.847565 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.48
• LOG S: -2.15
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3