7-fluoro-3-methyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 859385
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1[nH]c2c(c1C)cccc2F)N1CCCCC1
• InChI: InChI=1S/C20H24FN3O2/c1-13-14-7-5-8-15(21)18(14)22-17(13)20(26)24-12-6-9-16(24)19(25)23-10-3-2-4-11-23/h5,7-8,16,22H,2-4,6,9-12H2,1H3/t16-/m0/s1
• InChIKey: PIPZMJCHLSZGRI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 7-fluoro-3-methyl-2-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1H-indole
• 别名: 7-fluoro-3-methyl-2-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-1H-indole (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.814191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5326371
• LogD (pH = 7.4): 2.5326228
• Log P: 2.5326374
• 摩尔折射率: 98.2799 cm^3
• 极化性: 37.966324 Å^3
• 极化表面积: 56.41 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: 1.02
• LOG S: -2.68
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2