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

• ChemBase编号: 458630
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)CCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H25N5OS/c1-2-6-22-7-5-19-17(22)11-21-8-14-3-4-16(10-21)23(18(14)24)9-15-12-25-13-20-15/h5,7,12-14,16H,2-4,6,8-11H2,1H3/t14-,16+/m0/s1
• InChIKey: RQYDHATZWXSPCP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-propyl-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-propylimidazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-propyl-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): 0.19582698
• LogD (pH = 7.4): 1.1365222
• Log P: 1.1947529
• 摩尔折射率: 97.8953 cm^3
• 极化性: 37.82232 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6