2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 864845
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C2(CNC(=O)C(c3ccc(cc3)F)N(C)C)CCCC2)CCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C20H30FN3O/c1-23(2)18(16-7-9-17(21)10-8-16)19(25)22-15-20(11-3-4-12-20)24-13-5-6-14-24/h7-10,18H,3-6,11-15H2,1-2H3,(H,22,25)
• InChIKey: ISMGZSQONABNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.950219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7093251
• LogD (pH = 7.4): 0.7730679
• Log P: 2.8669302
• 摩尔折射率: 99.2288 cm^3
• 极化性: 38.558464 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.32
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6