(2r,4r)-N-methyl-6,8-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,7-diazaspiro[3.4]octane-2-carboxamide

• ChemBase编号: 463322
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: [C@]12(C(=O)NC(=O)N1)C[C@@H](C(=O)N(Cc1nc(sc1)c1ccccc1)C)C2
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@]2(C1)NC(=O)NC2=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-22(9-13-10-26-14(19-13)11-5-3-2-4-6-11)15(23)12-7-18(8-12)16(24)20-17(25)21-18/h2-6,10,12H,7-9H2,1H3,(H2,20,21,24,25)/t12-,18-
• InChIKey: ZPVNHVQRODQDSR-KSMLVUNXSA-N

名称和登记号

名称

• IUPAC标准名: (2r,4r)-N-methyl-6,8-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,7-diazaspiro[3.4]octane-2-carboxamide
• IUPAC传统名: (2r,4r)-N-methyl-6,8-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,7-diazaspiro[3.4]octane-2-carboxamide
• 别名: (2S,4r)-N-methyl-6,8-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,7-diazaspiro[3.4]octane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.590475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0405792
• LogD (pH = 7.4): 1.0379605
• Log P: 1.0407219
• 摩尔折射率: 105.154 cm^3
• 极化性: 37.171505 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4