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

• ChemBase编号: 651869
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)CCn1ncc(c1)Cl)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CCn1ncc(c1)Cl)C(=O)O
• InChI: InChI=1S/C15H19ClN4O3/c1-2-3-19-10-15(14(22)23)9-18(8-12(15)13(19)21)4-5-20-7-11(16)6-17-20/h2,6-7,12H,1,3-5,8-10H2,(H,22,23)/t12-,15-/m0/s1
• InChIKey: XNKLMOIUXLGPPC-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0949712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3776705
• LogD (pH = 7.4): -2.394802
• Log P: -2.3772268
• 摩尔折射率: 96.2908 cm^3
• 极化性: 32.714436 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: 1.76
• LOG S: -3.17
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6