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

• ChemBase编号: 496722
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(N2CCN(Cc3ncccc3)CCC2)C(=O)O)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(N1CCCN(CC1)Cc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O2/c1-16-7-8-17(2)19(14-16)20(21(25)26)24-11-5-10-23(12-13-24)15-18-6-3-4-9-22-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: TYPINQNKTZUNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1256242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3705735
• LogD (pH = 7.4): 0.39469478
• Log P: 0.39500576
• 摩尔折射率: 103.362 cm^3
• 极化性: 40.116104 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