(3aR,6aR)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 515285
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1c(n(nc1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O)C
• InChI: InChI=1S/C19H26N6O2/c1-4-25-14(3)16(13(2)22-25)10-23-8-15-9-24(18-20-6-5-7-21-18)12-19(15,11-23)17(26)27/h5-7,15H,4,8-12H2,1-3H3,(H,26,27)/t15-,19-/m1/s1
• InChIKey: YWZOMRBWKXNCKN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7160807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8007208
• LogD (pH = 7.4): -1.805251
• Log P: -1.7982588
• 摩尔折射率: 114.7723 cm^3
• 极化性: 38.550507 Å^3
• 极化表面积: 87.38 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: 1.83
• LOG S: -5.53
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5