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

• ChemBase编号: 724645
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(c1cccc2c1cccc2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O2/c27-23(28)22(21-10-3-8-19-7-1-2-9-20(19)21)26-13-5-12-25(14-15-26)17-18-6-4-11-24-16-18/h1-4,6-11,16,22H,5,12-15,17H2,(H,27,28)
• InChIKey: CAZDCJWXBZMBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4283259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18200135
• LogD (pH = 7.4): 0.27530387
• Log P: 0.27372372
• 摩尔折射率: 110.252 cm^3
• 极化性: 44.127586 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: 2.91
• LOG S: -5.19
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5