N-[(2S)-1-[(2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide

• ChemBase编号: 609111
• 分子式: C16H25FN6O3
• 平均质量: 368.4065032
• 单一同位素质量: 368.19721691
• SMILES: N1(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@@H]1CN([C@@H](C1)CNC(=O)N(C)C)C(=O)[C@H](Cc1nc[nH]c1)NC(=O)C
• InChI: InChI=1S/C16H25FN6O3/c1-10(24)21-14(5-12-6-18-9-20-12)15(25)23-8-11(17)4-13(23)7-19-16(26)22(2)3/h6,9,11,13-14H,4-5,7-8H2,1-3H3,(H,18,20)(H,19,26)(H,21,24)/t11-,13-,14-/m0/s1
• InChIKey: MHPTWFYSYUCAIZ-UBHSHLNASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[(2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[(2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• 别名: N-[(1S)-2-[(2S,4S)-2-({[(dimethylamino)carbonyl]amino}methyl)-4-fluoropyrrolidin-1-yl]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.096346
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9894521
• LogD (pH = 7.4): -2.257427
• Log P: -2.2071474
• 摩尔折射率: 91.2534 cm^3
• 极化性: 34.993652 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.35
• LOG S: -2.04
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 6