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

• ChemBase编号: 453022
• 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(Cc3sc(nc3CC)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CCc1nc(sc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C18H27N3OS/c1-3-16-17(23-12(2)19-16)11-20-9-14-6-7-15(10-20)21(18(14)22)8-13-4-5-13/h13-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BKUACUAVXSRCNK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-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): -0.44549695
• LogD (pH = 7.4): 1.3286756
• Log P: 2.1990926
• 摩尔折射率: 92.739 cm^3
• 极化性: 36.11364 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: 2.35
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5