(3aS,6aS)-5-[(5-cyclopropyl-1-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: 596407
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c(n(nc1)C)C1CC1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cnn(c1C1CC1)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-3-6-22-11-18(17(24)25)10-21(9-14(18)16(22)23)8-13-7-19-20(2)15(13)12-4-5-12/h3,7,12,14H,1,4-6,8-11H2,2H3,(H,24,25)/t14-,18-/m0/s1
• InChIKey: QAVMUFWTDDAKCC-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(5-cyclopropyl-1-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-[(5-cyclopropyl-1-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-[(5-cyclopropyl-1-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: 3.2381692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.437562
• LogD (pH = 7.4): -2.440663
• Log P: -2.4363518
• 摩尔折射率: 104.3527 cm^3
• 极化性: 35.457554 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.65
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6