(3aS,6aS)-5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 761586
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c(nn(c1)CCO)C)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O)C
• InChI: InChI=1S/C17H24N4O4/c1-3-4-20-11-17(16(24)25)10-19(9-14(17)15(20)23)7-13-8-21(5-6-22)18-12(13)2/h3,8,14,22H,1,4-7,9-11H2,2H3,(H,24,25)/t14-,17-/m0/s1
• InChIKey: XONLJGYDEKDTKP-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1622326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6192384
• LogD (pH = 7.4): -3.6248424
• Log P: -3.6182895
• 摩尔折射率: 102.8934 cm^3
• 极化性: 34.999405 Å^3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.95
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 7