1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 687848
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1csc2=NCCn12
• InChI: InChI=1S/C21H26N4OS/c26-20(10-19-15-27-21-22-8-9-24(19)21)25-13-17-6-7-18(25)14-23(12-17)11-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2/t17-,18+/m0/s1
• InChIKey: NMZLUSJIPCESIL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: (1S*,5R*)-3-benzyl-6-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8690715
• LogD (pH = 7.4): 0.4719178
• Log P: 1.732314
• 摩尔折射率: 111.1652 cm^3
• 极化性: 42.48009 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4