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

• ChemBase编号: 697047
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H24N4OS/c1-12-5-15(10-24-12)18(23)22-7-14-3-4-16(22)8-21(6-14)9-17-13(2)19-11-20-17/h5,10-11,14,16H,3-4,6-9H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: MGUUGHBESGGIST-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4389855
• LogD (pH = 7.4): 1.3275274
• Log P: 1.7721211
• 摩尔折射率: 96.9998 cm^3
• 极化性: 36.569496 Å^3
• 极化表面积: 52.23 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: 1.29
• LOG S: -2.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3