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

• ChemBase编号: 832680
• 分子式: C19H21Cl2N3O
• 平均质量: 378.29554
• 单一同位素质量: 377.10616767
• SMILES: c1(CN2C[C@H]([C@H](NC(=O)C)C2)c2ccc(cc2)C)c(Cl)cncc1Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C19H21Cl2N3O/c1-12-3-5-14(6-4-12)15-9-24(11-19(15)23-13(2)25)10-16-17(20)7-22-8-18(16)21/h3-8,15,19H,9-11H2,1-2H3,(H,23,25)/t15-,19+/m0/s1
• InChIKey: VNDWGONELIQBAR-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.165095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5789999
• LogD (pH = 7.4): 2.8800569
• Log P: 3.001673
• 摩尔折射率: 101.5662 cm^3
• 极化性: 39.46472 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.32
• LOG S: -4.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4