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

• ChemBase编号: 582822
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N5OS/c1-11-15(19-10-18-11)8-21-5-13-3-4-14(7-21)22(6-13)17(23)16-9-24-12(2)20-16/h9-10,13-14H,3-8H2,1-2H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: XDBNILQFYAZNQQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(2-methyl-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): -1.5692706
• LogD (pH = 7.4): 0.14852121
• Log P: 0.5135262
• 摩尔折射率: 94.1148 cm^3
• 极化性: 35.716526 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: -0.41
• LOG S: -2.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3