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

• ChemBase编号: 734314
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C18H25N5O2S/c1-11-15(20-10-19-11)9-22-6-13-4-5-14(8-22)23(7-13)17(24)16-12(2)21-18(25-3)26-16/h10,13-14H,4-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: RHIWBPRNDAWRRF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxy-4-methyl-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-(2-methoxy-4-methyl-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-methoxy-4-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9547663
• LogD (pH = 7.4): 0.5890118
• Log P: 0.7949995
• 摩尔折射率: 100.3582 cm^3
• 极化性: 38.27467 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.38
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4