(3aS,6aS)-2-propyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 530047
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(c4nc[nH]n4)cccc3)C1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1c1n[nH]cn1)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-2-7-23-8-13-9-24(11-19(13,10-23)18(26)27)17(25)15-6-4-3-5-14(15)16-20-12-21-22-16/h3-6,12-13H,2,7-11H2,1H3,(H,26,27)(H,20,21,22)/t13-,19-/m0/s1
• InChIKey: HLSOTNRPHITCOV-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-propyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-propyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-propyl-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0836186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5324856
• LogD (pH = 7.4): -1.547932
• Log P: -1.5320374
• 摩尔折射率: 112.1446 cm^3
• 极化性: 38.3879 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5