2-chloro-N-{[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl}-6-fluorobenzamide

• ChemBase编号: 466875
• 分子式: C16H20ClFN2O
• 平均质量: 310.7942032
• 单一同位素质量: 310.12481917
• SMILES: c1(C(=O)NCC2CN(CC3CC3)CC2)c(F)cccc1Cl
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NCC1CCN(C1)CC1CC1
• InChI: InChI=1S/C16H20ClFN2O/c17-13-2-1-3-14(18)15(13)16(21)19-8-12-6-7-20(10-12)9-11-4-5-11/h1-3,11-12H,4-10H2,(H,19,21)
• InChIKey: AQFLXJPJLDGFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl}-6-fluorobenzamide
• IUPAC传统名: 2-chloro-N-{[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl}-6-fluorobenzamide
• 别名: 2-chloro-N-{[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl}-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.103169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7572276
• LogD (pH = 7.4): 0.41449258
• Log P: 2.659281
• 摩尔折射率: 82.5656 cm^3
• 极化性: 31.384705 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: 1.55
• LOG S: -2.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5