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

• ChemBase编号: 774796
• 分子式: C15H21Cl2N3O
• 平均质量: 330.25274
• 单一同位素质量: 329.10616767
• SMILES: c1(CN2C[C@@H](NC(=O)C)[C@@H](C2)CCC)c(Cl)cncc1Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H21Cl2N3O/c1-3-4-11-7-20(9-15(11)19-10(2)21)8-12-13(16)5-18-6-14(12)17/h5-6,11,15H,3-4,7-9H2,1-2H3,(H,19,21)/t11-,15-/m1/s1
• InChIKey: GZIIGBWDXGLAGT-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9742347
• LogD (pH = 7.4): 2.1562579
• Log P: 2.243585
• 摩尔折射率: 85.632 cm^3
• 极化性: 33.656555 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5