1-[(4-fluorophenyl)methyl]-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 526370
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(=O)c2[nH]ccc2)CC(C(=O)O)CN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1ccc[nH]1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O3/c19-15-5-3-13(4-6-15)10-21-8-9-22(12-14(11-21)18(24)25)17(23)16-2-1-7-20-16/h1-7,14,20H,8-12H2,(H,24,25)
• InChIKey: FICXLXFFSRRRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3921797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.025213
• LogD (pH = 7.4): -1.2129822
• Log P: -1.0290415
• 摩尔折射率: 91.2861 cm^3
• 极化性: 34.38437 Å^3
• 极化表面积: 76.64 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.88
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4