1-{[(2S,4S)-4-fluoro-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 462477
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H27FN4O2/c1-12-7-6-8-16-13(2)18(24(5)17(12)16)19(26)25-11-14(21)9-15(25)10-22-20(27)23(3)4/h6-8,14-15H,9-11H2,1-5H3,(H,22,27)/t14-,15-/m0/s1
• InChIKey: KNHDFGXBHNQDME-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-4-fluoro-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-4-fluoro-1-(1,3,7-trimethylindole-2-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(2S,4S)-4-fluoro-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]pyrrolidin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.037062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8851482
• LogD (pH = 7.4): 1.8851483
• Log P: 1.8851483
• 摩尔折射率: 103.5736 cm^3
• 极化性: 39.70023 Å^3
• 极化表面积: 57.58 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: 1
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 3