2-(2-fluoro-3-methylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 751473
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(c(ccc1)C)F
• Canonical SMILES: OC(=O)C(c1cccc(c1F)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-15-5-2-7-17(18(15)21)19(20(25)26)24-10-4-9-23(11-12-24)14-16-6-3-8-22-13-16/h2-3,5-8,13,19H,4,9-12,14H2,1H3,(H,25,26)
• InChIKey: RILGEYRBEMBVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-3-methylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (2-fluoro-3-methylphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: (2-fluoro-3-methylphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2794085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.110990874
• LogD (pH = 7.4): -0.0654525
• Log P: -0.059548125
• 摩尔折射率: 99.0594 cm^3
• 极化性: 38.007244 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.45
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5