1-cyclopentyl-4-({[(3,5-dichloropyridin-4-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 744827
• 分子式: C17H23Cl2N3O
• 平均质量: 356.29002
• 单一同位素质量: 355.12181773
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(Cl)cncc1Cl)C)C1CCCC1
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H23Cl2N3O/c1-21(11-14-15(18)7-20-8-16(14)19)9-12-6-17(23)22(10-12)13-4-2-3-5-13/h7-8,12-13H,2-6,9-11H2,1H3
• InChIKey: GQDYJJWYVIGWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(3,5-dichloropyridin-4-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(3,5-dichloropyridin-4-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[(3,5-dichloropyridin-4-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9391928
• LogD (pH = 7.4): 2.2626631
• Log P: 2.3922563
• 摩尔折射率: 93.6614 cm^3
• 极化性: 36.60661 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.08
• LOG S: -4.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5