N-ethyl-4-methyl-5-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 719282
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(CCC3)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCC2(CC1)CCCN(CC2)C
• InChI: InChI=1S/C18H30N4OS/c1-4-19-17-20-14(2)15(24-17)16(23)22-12-8-18(9-13-22)6-5-10-21(3)11-7-18/h4-13H2,1-3H3,(H,19,20)
• InChIKey: DEWYUPZBDGRVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.342875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6380316
• LogD (pH = 7.4): -0.83482623
• Log P: 1.8327814
• 摩尔折射率: 101.2211 cm^3
• 极化性: 37.86314 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.93
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3