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

• ChemBase编号: 781407
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(N2CCN(Cc3ccncc3)CCC2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1C)C)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-16-5-3-6-19(17(16)2)20(21(25)26)24-12-4-11-23(13-14-24)15-18-7-9-22-10-8-18/h3,5-10,20H,4,11-15H2,1-2H3,(H,25,26)
• InChIKey: XOELHEAHRJLLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4395869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20309313
• LogD (pH = 7.4): 0.31225908
• Log P: 0.31047443
• 摩尔折射率: 103.8842 cm^3
• 极化性: 40.115242 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: 2.6
• LOG S: -4.77
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5