2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 848211
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(N2CCN(Cc3ncccc3)CCC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)Cc1ccccn1)C(=O)O)F
• InChI: InChI=1S/C20H24FN3O3/c1-27-18-7-6-15(21)13-17(18)19(20(25)26)24-10-4-9-23(11-12-24)14-16-5-2-3-8-22-16/h2-3,5-8,13,19H,4,9-12,14H2,1H3,(H,25,26)
• InChIKey: XWRCKRMBEYSEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.85968244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65918934
• LogD (pH = 7.4): -0.6810118
• Log P: -0.6471332
• 摩尔折射率: 99.9592 cm^3
• 极化性: 38.778152 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.16
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6