6-(2,6-dimethylquinoline-4-carbonyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 443273
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: C12(C(C1)C(=O)NCCCn1cncc1)CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2)NCCCn1cncc1
• InChI: InChI=1S/C26H31N5O2/c1-18-4-5-23-20(14-18)21(15-19(2)29-23)25(33)31-11-6-26(7-12-31)16-22(26)24(32)28-8-3-10-30-13-9-27-17-30/h4-5,9,13-15,17,22H,3,6-8,10-12,16H2,1-2H3,(H,28,32)
• InChIKey: BBTUCTHOWUTKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethylquinoline-4-carbonyl)-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,6-dimethylquinoline-4-carbonyl)-N-[3-(imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2,6-dimethyl-4-quinolinyl)carbonyl]-N-[3-(1H-imidazol-1-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.461768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1157737
• LogD (pH = 7.4): 1.585025
• Log P: 1.6537555
• 摩尔折射率: 127.612 cm^3
• 极化性: 49.72185 Å^3
• 极化表面积: 80.12 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: 1.38
• LOG S: -6.16
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6