(1S,5R)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 531729
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1nccn1C
• InChI: InChI=1S/C16H21N5OS/c1-19-5-4-17-15(19)9-20-6-12-2-3-14(8-20)21(16(12)22)7-13-10-23-11-18-13/h4-5,10-12,14H,2-3,6-9H2,1H3/t12-,14+/m0/s1
• InChIKey: SYOQLUBPQAQGTA-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1-methylimidazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6954426
• LogD (pH = 7.4): 0.25464955
• Log P: 0.31542262
• 摩尔折射率: 88.6227 cm^3
• 极化性: 34.15193 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.09
• LOG S: -3.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4