5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-ethyl-1,3-thiazol-2-amine

• ChemBase编号: 780505
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)N
• InChI: InChI=1S/C17H29N5OS/c1-4-13-14(24-16(18)19-13)15(23)22-9-5-8-21(3)17(12-22)6-10-20(2)11-7-17/h4-12H2,1-3H3,(H2,18,19)
• InChIKey: OTYBCOKXNOTBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-ethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-4-ethyl-1,3-thiazol-2-amine
• 别名: 5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-4-ethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.809022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6284137
• LogD (pH = 7.4): -1.0686826
• Log P: 0.60735464
• 摩尔折射率: 99.5706 cm^3
• 极化性: 37.55467 Å^3
• 极化表面积: 65.7 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: 0.83
• LOG S: -2.47
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2