2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 442651
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(nc(sc1)NC)C(=O)N1CC2(C(=O)N(C3CCOCC3)CCC2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H26N4O3S/c1-19-17-20-14(11-26-17)15(23)21-8-6-18(12-21)5-2-7-22(16(18)24)13-3-9-25-10-4-13/h11,13H,2-10,12H2,1H3,(H,19,20)
• InChIKey: VFYQVNBPQJZSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.20812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38599488
• LogD (pH = 7.4): 0.3860045
• Log P: 0.38600463
• 摩尔折射率: 100.5217 cm^3
• 极化性: 37.679703 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3