3-cyano-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-fluorobenzamide

• ChemBase编号: 846178
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(=O)CC(NC(=O)c2cc(C#N)cc(c2)F)C1)CC1CCCCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)NC1CN(C(=O)C1)CC1CCCCC1
• InChI: InChI=1S/C19H22FN3O2/c20-16-7-14(10-21)6-15(8-16)19(25)22-17-9-18(24)23(12-17)11-13-4-2-1-3-5-13/h6-8,13,17H,1-5,9,11-12H2,(H,22,25)
• InChIKey: LMSOBEGDEBHEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-fluorobenzamide
• IUPAC传统名: 3-cyano-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-fluorobenzamide
• 别名: 3-cyano-N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.880352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4042912
• LogD (pH = 7.4): 2.4042912
• Log P: 2.4042912
• 摩尔折射率: 91.8169 cm^3
• 极化性: 34.70473 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.98
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4