6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 586364
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(c2ncc(C(=O)NCCC)cc2)C[C@H](CC1)O
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CC[C@@H](C1)O
• InChI: InChI=1S/C13H19N3O2/c1-2-6-14-13(18)10-3-4-12(15-8-10)16-7-5-11(17)9-16/h3-4,8,11,17H,2,5-7,9H2,1H3,(H,14,18)/t11-/m0/s1
• InChIKey: IYQWCWUTNAHAFK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3S)-3-hydroxypyrrolidin-1-yl]-N-propylpyridine-3-carboxamide
• 别名: 6-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.405938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58495307
• LogD (pH = 7.4): 0.6686345
• Log P: 0.6698213
• 摩尔折射率: 70.7498 cm^3
• 极化性: 26.20167 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: 1.06
• LOG S: -1.93
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4