(1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 764350
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H25N5OS/c1-11-16(20-10-19-11)9-22-6-14-4-5-15(8-22)23(7-14)18(24)17-12(2)21-13(3)25-17/h10,14-15H,4-9H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: PJTYBEDOVBHKIR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4921267
• LogD (pH = 7.4): 0.13247989
• Log P: 0.39148545
• 摩尔折射率: 98.8624 cm^3
• 极化性: 37.474052 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3