N-ethyl-4-methyl-5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 541355
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)C
• InChI: InChI=1S/C15H24N4OS/c1-4-16-15-17-10(2)13(21-15)14(20)19-8-7-11-5-6-12(9-19)18(11)3/h11-12H,4-9H2,1-3H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: CDYCNDTUKWOCLC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.3415165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5058017
• LogD (pH = 7.4): 0.26837888
• Log P: 1.1400876
• 摩尔折射率: 86.7264 cm^3
• 极化性: 32.353943 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: 0.49
• LOG S: -1.87
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3