2-(6-aminopyridin-3-yl)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 597554
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(C(C(=O)O)c2cnc(N)cc2)CCC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c22-19-7-6-17(14-23-19)20(21(26)27)25-9-3-8-24(10-11-25)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-7,14,18,20H,3,8-13H2,(H2,22,23)(H,26,27)
• InChIKey: XPWFVAYIVXUMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]acetic acid
• 别名: (6-aminopyridin-3-yl)[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1241536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9672926
• LogD (pH = 7.4): -0.56753445
• Log P: -0.5689565
• 摩尔折射率: 106.5505 cm^3
• 极化性: 40.5236 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -5.96
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4