2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-fluoro-3-methyl-1H-indole

• ChemBase编号: 730941
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H22FN3/c1-11-14-7-13(18)3-4-15(14)19-16(11)9-21-8-12-5-6-20(2)17(12)10-21/h3-4,7,12,17,19H,5-6,8-10H2,1-2H3/t12-,17+/m0/s1
• InChIKey: NQGSYTYMPGOFSL-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-fluoro-3-methyl-1H-indole
• 别名: 5-fluoro-3-methyl-2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810823
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0825133
• LogD (pH = 7.4): 0.35391408
• Log P: 2.562166
• 摩尔折射率: 84.0928 cm^3
• 极化性: 33.28267 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.93
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2