N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 359274
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CO)C1CC1)c1cc(nc(c1)C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H23N3O2/c1-10-5-13(6-11(2)17-10)19-7-14(12-3-4-12)15(8-19)18-16(21)9-20/h5-6,12,14-15,20H,3-4,7-9H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: QGCXZBHXTLIVTM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-dimethylpyridin-4-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,6-dimethyl-4-pyridinyl)-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.523814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8850838
• LogD (pH = 7.4): -1.5872682
• Log P: 0.026359618
• 摩尔折射率: 80.9389 cm^3
• 极化性: 31.049057 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4