[(4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1,3-thiazol-2-yl)methyl]dimethylamine

• ChemBase编号: 756813
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C17H29N5OS/c1-19(2)11-15-18-14(12-24-15)16(23)22-10-9-21(4)17(13-22)5-7-20(3)8-6-17/h12H,5-11,13H2,1-4H3
• InChIKey: WRPLESFUMOBMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1,3-thiazol-2-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1,3-thiazol-2-yl)methyl]dimethylamine
• 别名: ({4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2737665
• LogD (pH = 7.4): -1.4714996
• Log P: 0.12813899
• 摩尔折射率: 99.0267 cm^3
• 极化性: 38.020668 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.22
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3