6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 604257
• 分子式: C25H31N3O3S2
• 平均质量: 485.66194
• 单一同位素质量: 485.18068387
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O3S2/c1-32-23-27-20(16-33-23)22(30)28-11-7-24(8-12-28)15-19(24)21(29)26-17-25(9-13-31-14-10-25)18-5-3-2-4-6-18/h2-6,16,19H,7-15,17H2,1H3,(H,26,29)
• InChIKey: ACCWANSCHWOSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.123652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.175124
• LogD (pH = 7.4): 3.1751246
• Log P: 3.1751246
• 摩尔折射率: 132.1073 cm^3
• 极化性: 50.98104 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5