1-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 524871
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: C1(CC1)(C(=O)NCCC1N(CCC1)C)c1ccc(cc1)F
• Canonical SMILES: CN1CCCC1CCNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O/c1-20-12-2-3-15(20)8-11-19-16(21)17(9-10-17)13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-12H2,1H3,(H,19,21)
• InChIKey: RTSUXVCVDHHODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.058781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.99051607
• LogD (pH = 7.4): 0.40787217
• Log P: 2.349873
• 摩尔折射率: 81.6699 cm^3
• 极化性: 31.511648 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.84
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5