(3aS,6aS)-2-(1-ethyl-1H-pyrazole-5-carbonyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 519049
• 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)c3n(ncc3)CC)C1)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-2-24-16(5-7-21-24)17(25)23-11-15-10-22(9-14-4-3-6-20-8-14)12-19(15,13-23)18(26)27/h3-8,15H,2,9-13H2,1H3,(H,26,27)/t15-,19-/m0/s1
• InChIKey: BTOVWXIBYCSBSN-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(1-ethyl-1H-pyrazole-5-carbonyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-ethylpyrazole-3-carbonyl)-5-(pyridin-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-5-(pyridin-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.610473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.992098
• LogD (pH = 7.4): -3.0030499
• Log P: -2.9911816
• 摩尔折射率: 110.5846 cm^3
• 极化性: 37.635273 Å^3
• 极化表面积: 91.56 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: 1
• Log P: -1.42
• LOG S: -0.69
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5