2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 754717
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)Cc1cccnc1)C(=O)O)F
• InChI: InChI=1S/C20H24FN3O3/c1-27-18-6-5-16(21)12-17(18)19(20(25)26)24-9-3-8-23(10-11-24)14-15-4-2-7-22-13-15/h2,4-7,12-13,19H,3,8-11,14H2,1H3,(H,25,26)
• InChIKey: NIGJHPKFPOMFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0681291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7662465
• LogD (pH = 7.4): -0.74901724
• Log P: -0.73456407
• 摩尔折射率: 100.4814 cm^3
• 极化性: 38.777336 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