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

• ChemBase编号: 838486
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)CCn1ncc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H27ClN4O2/c19-15-8-20-23(11-15)7-6-21-9-14-10-22(16-4-2-1-3-5-16)13-18(14,12-21)17(24)25/h8,11,14,16H,1-7,9-10,12-13H2,(H,24,25)/t14-,18-/m0/s1
• InChIKey: GPFDIESVXMDGIO-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-cyclohexyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-5-cyclohexylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6563935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1742754
• LogD (pH = 7.4): -0.80060035
• Log P: -0.65417486
• 摩尔折射率: 108.4691 cm^3
• 极化性: 37.991104 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.9
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5