(2S,4S)-4-amino-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 708276
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1c(n2nccc2)ccc(c1)F
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C18H24FN5O/c1-12(2)22-18(25)17-9-15(20)11-23(17)10-13-8-14(19)4-5-16(13)24-7-3-6-21-24/h3-8,12,15,17H,9-11,20H2,1-2H3,(H,22,25)/t15-,17-/m0/s1
• InChIKey: VFPBWYQKVGVMPS-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.702505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8768451
• LogD (pH = 7.4): -0.764798
• Log P: 1.1744372
• 摩尔折射率: 95.4114 cm^3
• 极化性: 37.16181 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5