N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 792397
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(F)cc2)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C20H20FN3O/c1-11-15(16-9-13(21)6-7-17(16)23-11)10-19(25)24-18-8-12-4-2-3-5-14(12)20(18)22/h2-7,9,18,20,23H,8,10,22H2,1H3,(H,24,25)/t18-,20-/m0/s1
• InChIKey: FGVQUTFKMWMKHU-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.962508
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.2611434
• LogD (pH = 7.4): 1.2213166
• Log P: 2.5556648
• 摩尔折射率: 95.7495 cm^3
• 极化性: 37.745747 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.33
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3