3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanoic acid

• ChemBase编号: 644746
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-13(2)16-12-20(10-8-18(23)24)9-7-17(22)21(16)11-14-3-5-15(19)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,23,24)
• InChIKey: RLZHYYCWIXRQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}propanoic acid
• 别名: 3-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5830698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47072983
• LogD (pH = 7.4): -0.4773017
• Log P: -0.46807018
• 摩尔折射率: 89.4461 cm^3
• 极化性: 34.634373 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.82
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6