2-hydroxy-N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 353776
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C[C@H](NC(=O)CO)[C@H](C1)CCC)Cc1nccc(c1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1nccc(c1)OC
• InChI: InChI=1S/C16H25N3O3/c1-3-4-12-8-19(10-15(12)18-16(21)11-20)9-13-7-14(22-2)5-6-17-13/h5-7,12,15,20H,3-4,8-11H2,1-2H3,(H,18,21)/t12-,15-/m0/s1
• InChIKey: XDBXHHCMUJXMKE-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-1-[(4-methoxypyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-{(3R*,4S*)-1-[(4-methoxy-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.467711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2814572
• LogD (pH = 7.4): 0.016870651
• Log P: 0.14204828
• 摩尔折射率: 83.6656 cm^3
• 极化性: 32.995064 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.0
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7