N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 561763
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H26N4O2/c1-9(2)12-5-19(7-14(12)16-15(21)8-20)6-13-10(3)17-18-11(13)4/h9,12,14,20H,5-8H2,1-4H3,(H,16,21)(H,17,18)/t12-,14+/m1/s1
• InChIKey: QFESVPLDZWLMLT-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.531852
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9210062
• LogD (pH = 7.4): -1.1615819
• Log P: -0.086513996
• 摩尔折射率: 83.2577 cm^3
• 极化性: 31.711006 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 0.7
• LOG S: -1.95
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5