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

• ChemBase编号: 708107
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cn(nc1)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-19-7-13(6-18-19)8-20-9-14-10-21(15-2-4-24-5-3-15)12-17(14,11-20)16(22)23/h6-7,14-15H,2-5,8-12H2,1H3,(H,22,23)/t14-,17-/m0/s1
• InChIKey: XKCFJWAPOHKFJF-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(1-methyl-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-methylpyrazol-4-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-methyl-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: 2.5650017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.952535
• LogD (pH = 7.4): -3.4167564
• Log P: -3.1792898
• 摩尔折射率: 101.6492 cm^3
• 极化性: 34.93829 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: 1.48
• LOG S: -4.97
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4