1,4-dimethyl-9-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 567419
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1scc(n1)C(C)C)C
• InChI: InChI=1S/C17H28N4OS/c1-13(2)14-11-23-15(18-14)16(22)21-7-5-17(6-8-21)12-19(3)9-10-20(17)4/h11,13H,5-10,12H2,1-4H3
• InChIKey: JOODPHJCFNWNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(4-isopropyl-1,3-thiazole-2-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6871716
• LogD (pH = 7.4): -0.06019786
• Log P: 1.4801626
• 摩尔折射率: 94.7991 cm^3
• 极化性: 36.416157 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.28
• LOG S: -2.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2