(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(2-propyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786230
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N5OS/c1-3-4-18-22-17(11-26-18)19(25)24-8-14-5-6-15(24)9-23(7-14)10-16-13(2)20-12-21-16/h11-12,14-15H,3-10H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: ZMXCMUOKPMCHII-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(2-propyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(2-propyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-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): -0.42228946
• LogD (pH = 7.4): 1.2946975
• Log P: 1.6586307
• 摩尔折射率: 103.3427 cm^3
• 极化性: 39.387306 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5