N-[3-(pyridin-4-yl)propyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 564526
• 分子式: C24H26N4O2S2
• 平均质量: 466.61884
• 单一同位素质量: 466.14971809
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC2(C(C2)C(=O)NCCCc2ccncc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1csc(n1)c1cccs1)NCCCc1ccncc1
• InChI: InChI=1S/C24H26N4O2S2/c29-21(26-9-1-3-17-5-10-25-11-6-17)18-15-24(18)7-12-28(13-8-24)23(30)19-16-32-22(27-19)20-4-2-14-31-20/h2,4-6,10-11,14,16,18H,1,3,7-9,12-13,15H2,(H,26,29)
• InChIKey: BWHZEVGVFCKQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-4-yl)propyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[3-(pyridin-4-yl)propyl]-6-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[3-(4-pyridinyl)propyl]-6-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8543139
• LogD (pH = 7.4): 2.9692712
• Log P: 2.9710145
• 摩尔折射率: 135.8917 cm^3
• 极化性: 48.626877 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -6.28
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7