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

• ChemBase编号: 408735
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(sc1)CC)CC1CCC1
• Canonical SMILES: CCc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H27N3OS/c1-2-17-19-15(12-23-17)10-20-9-14-6-7-16(11-20)21(18(14)22)8-13-4-3-5-13/h12-14,16H,2-11H2,1H3/t14-,16+/m0/s1
• InChIKey: ZVHZBRBFKPVAFD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4033895
• LogD (pH = 7.4): 2.4075913
• Log P: 2.4613235
• 摩尔折射率: 92.4422 cm^3
• 极化性: 36.19508 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5