1-(4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 707255
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCN(CC1)Cc1ccccc1F)C)C(=O)C
• InChI: InChI=1S/C21H26FN3O2/c1-14-19(15(2)23-20(14)16(3)26)21(27)25-10-6-9-24(11-12-25)13-17-7-4-5-8-18(17)22/h4-5,7-8,23H,6,9-13H2,1-3H3
• InChIKey: AVKITPQPQIVPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-(4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.46897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4229789
• LogD (pH = 7.4): 2.2801745
• Log P: 2.316008
• 摩尔折射率: 105.9043 cm^3
• 极化性: 39.244778 Å^3
• 极化表面积: 56.41 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: 2.12
• LOG S: -3.72
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4