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

• ChemBase编号: 459804
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(CN(CCC(=O)O)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-14(2)17-13-20(11-8-18(22)23)9-3-10-21(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,23)
• InChIKey: XSHHHFAVFWCOQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7347271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1931466
• LogD (pH = 7.4): 0.24283764
• Log P: 0.24846038
• 摩尔折射率: 89.931 cm^3
• 极化性: 34.914383 Å^3
• 极化表面积: 43.78 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: 2.9
• LOG S: -6.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6