3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 371284
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-20(2)11-15-19-13(12-24-15)16(23)21-9-6-17(7-10-21)4-3-14(22)18-8-5-17/h12H,3-11H2,1-2H3,(H,18,22)
• InChIKey: AGUJJSJAVDSEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.729092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49969143
• LogD (pH = 7.4): 0.25331342
• Log P: 0.27997306
• 摩尔折射率: 94.6563 cm^3
• 极化性: 36.21195 Å^3
• 极化表面积: 65.54 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: -1.33
• LOG S: -1.93
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3