N-[3-(1H-imidazol-1-yl)propyl]-6-(2,7,8-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 504532
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: C12(C(C1)C(=O)NCCCn1cncc1)CCN(C(=O)c1c3c(nc(c1)C)c(c(cc3)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc(C)nc2c1ccc(c2C)C)NCCCn1cncc1
• InChI: InChI=1S/C27H33N5O2/c1-18-5-6-21-22(15-19(2)30-24(21)20(18)3)26(34)32-12-7-27(8-13-32)16-23(27)25(33)29-9-4-11-31-14-10-28-17-31/h5-6,10,14-15,17,23H,4,7-9,11-13,16H2,1-3H3,(H,29,33)
• InChIKey: CKZIWCHLILDNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-6-(2,7,8-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-6-(2,7,8-trimethylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-6-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.47744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6250744
• LogD (pH = 7.4): 2.0983937
• Log P: 2.167177
• 摩尔折射率: 132.6532 cm^3
• 极化性: 51.48676 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: 1.83
• LOG S: -6.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6