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

• ChemBase编号: 426852
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1c(nn(c1)C)C)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C18H28N4O3/c1-13-14(7-20(2)19-13)8-21-9-15-10-22(16-3-5-25-6-4-16)12-18(15,11-21)17(23)24/h7,15-16H,3-6,8-12H2,1-2H3,(H,23,24)/t15-,18-/m0/s1
• InChIKey: YFOJLTCXAOYFIB-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7196395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.007913
• LogD (pH = 7.4): -3.3799443
• Log P: -3.0476649
• 摩尔折射率: 106.2407 cm^3
• 极化性: 36.69501 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.47
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4