N-{[(2S,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 855199
• 分子式: C19H29FN4O2
• 平均质量: 364.4575632
• 单一同位素质量: 364.22745441
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N2CCCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccn(c1)C(C)(C)C)CNC(=O)N1CCCC1
• InChI: InChI=1S/C19H29FN4O2/c1-19(2,3)23-9-6-14(12-23)17(25)24-13-15(20)10-16(24)11-21-18(26)22-7-4-5-8-22/h6,9,12,15-16H,4-5,7-8,10-11,13H2,1-3H3,(H,21,26)/t15-,16-/m0/s1
• InChIKey: APLIGCMPSNPDQN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(2S,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(2S,4S)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.910463
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3791834
• LogD (pH = 7.4): 1.3791837
• Log P: 1.3791837
• 摩尔折射率: 98.6326 cm^3
• 极化性: 37.206734 Å^3
• 极化表面积: 57.58 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: 0.84
• LOG S: -2.58
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4