1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 728474
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: N1(C(=O)Cc2c([nH]c3c2cccc3F)C)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C23H24FN3O/c1-15-20(19-8-5-9-21(24)23(19)25-15)11-22(28)27-14-17-10-18(27)13-26(17)12-16-6-3-2-4-7-16/h2-9,17-18,25H,10-14H2,1H3/t17-,18-/m0/s1
• InChIKey: PCXIGVNOWHETST-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}-7-fluoro-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1499275
• LogD (pH = 7.4): 2.836541
• Log P: 3.2719905
• 摩尔折射率: 108.3333 cm^3
• 极化性: 42.55488 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.65
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4