7-methyl-3-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 709956
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-12(2)13-11-24-14(19-13)15(22)21-9-5-17(6-10-21)16(23)18-7-4-8-20(17)3/h11-12H,4-10H2,1-3H3,(H,18,23)
• InChIKey: ZRTLOUYSIKOSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(4-isopropyl-1,3-thiazole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.514347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3727514
• LogD (pH = 7.4): 0.30396375
• Log P: 0.720573
• 摩尔折射率: 94.5991 cm^3
• 极化性: 36.137608 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2