2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 678220
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H23N3O2S/c23-19(24)16-12-14-4-1-6-17(14)20-18(16)22-8-3-7-21(9-10-22)13-15-5-2-11-25-15/h2,5,11-12H,1,3-4,6-10,13H2,(H,23,24)
• InChIKey: ZOQJZZSNBGYKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4766977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.153182
• LogD (pH = 7.4): 0.78816384
• Log P: 0.7690074
• 摩尔折射率: 100.7748 cm^3
• 极化性: 37.642555 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4