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

• ChemBase编号: 502973
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(N1CCN(Cc2cnccc2)CCC1)(c1c(CC)cccc1)C(=O)O
• Canonical SMILES: CCc1ccccc1C(N1CCCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H27N3O2/c1-2-18-8-3-4-9-19(18)20(21(25)26)24-12-6-11-23(13-14-24)16-17-7-5-10-22-15-17/h3-5,7-10,15,20H,2,6,11-14,16H2,1H3,(H,25,26)
• InChIKey: DGNNMXBRQTWHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3957014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16367182
• LogD (pH = 7.4): 0.24367882
• Log P: 0.2427154
• 摩尔折射率: 103.444 cm^3
• 极化性: 40.193005 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6