N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 358676
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1([C@H](CN2CCCC2)CCC1)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CCC[C@H]1CN1CCCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O/c20-17-7-5-16(6-8-17)9-10-21-19(24)15-23-13-3-4-18(23)14-22-11-1-2-12-22/h5-8,18H,1-4,9-15H2,(H,21,24)/t18-/m0/s1
• InChIKey: GVMBIBXVJXMEJB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.124802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3387256
• LogD (pH = 7.4): 0.08287531
• Log P: 2.130729
• 摩尔折射率: 95.1469 cm^3
• 极化性: 36.721535 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.45
• LOG S: -3.72
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7