N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 865534
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C1(C(=O)N(Cc2c(F)cccc2Cl)CC)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CCN(C(=O)C1CN(C(=O)C1)CCN(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H25ClFN3O2/c1-4-22(12-14-15(19)6-5-7-16(14)20)18(25)13-10-17(24)23(11-13)9-8-21(2)3/h5-7,13H,4,8-12H2,1-3H3
• InChIKey: XWBLYMHHKRZJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1-[2-(dimethylamino)ethyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3448751
• LogD (pH = 7.4): 0.4104389
• Log P: 1.5098004
• 摩尔折射率: 97.2576 cm^3
• 极化性: 37.22643 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7