N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 611011
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1ncc(cc1)CC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cn1)CC
• InChI: InChI=1S/C17H27N3O/c1-4-6-15-10-20(12-17(15)19-13(3)21)11-16-8-7-14(5-2)9-18-16/h7-9,15,17H,4-6,10-12H2,1-3H3,(H,19,21)/t15-,17-/m1/s1
• InChIKey: SEQSGGFEKHWDHR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.632278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15790418
• LogD (pH = 7.4): 1.7615002
• Log P: 2.0749576
• 摩尔折射率: 85.1424 cm^3
• 极化性: 33.45753 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6