2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 863187
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H25N5OS/c1-12-17(20-11-19-12)9-22-6-14-3-4-16(8-22)23(7-14)18(24)5-15-10-25-13(2)21-15/h10-11,14,16H,3-9H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: HMLGMQWATNUTFX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): -1.8833325
• LogD (pH = 7.4): -0.07181187
• Log P: 0.49369156
• 摩尔折射率: 98.1662 cm^3
• 极化性: 37.747272 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4