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

• ChemBase编号: 499667
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(N1CCCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-27-17-6-7-18(19(13-17)28-2)20(21(25)26)24-10-4-9-23(11-12-24)15-16-5-3-8-22-14-16/h3,5-8,13-14,20H,4,9-12,15H2,1-2H3,(H,25,26)
• InChIKey: VJOSKOXFIPPCCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9936677
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0826768
• LogD (pH = 7.4): -1.040711
• Log P: -1.0332737
• 摩尔折射率: 106.7282 cm^3
• 极化性: 41.62243 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.97
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7