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

• ChemBase编号: 595969
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1C)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-16-6-3-8-19(17(16)2)20(21(25)26)24-11-5-10-23(12-13-24)15-18-7-4-9-22-14-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: WZFKJCVPKPXYQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.4196427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22936536
• LogD (pH = 7.4): 0.3126019
• Log P: 0.31147626
• 摩尔折射率: 103.8842 cm^3
• 极化性: 40.115498 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5