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

• ChemBase编号: 623918
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(n3nccc3)ccc(c1)F)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(F)ccc1n1cccn1)C(=O)O
• InChI: InChI=1S/C18H21FN4O2/c1-21-9-14-10-22(12-18(14,11-21)17(24)25)8-13-7-15(19)3-4-16(13)23-6-2-5-20-23/h2-7,14H,8-12H2,1H3,(H,24,25)/t14-,18-/m0/s1
• InChIKey: ZNKMZEPURJMQSI-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5261152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2190957
• LogD (pH = 7.4): -1.6285604
• Log P: -1.3680774
• 摩尔折射率: 92.8484 cm^3
• 极化性: 35.753506 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.58
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4