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

• ChemBase编号: 553369
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H27N5OS/c1-4-24-14(3)18(13(2)21-24)10-22-7-15-5-6-17(9-22)23(19(15)25)8-16-11-26-12-20-16/h11-12,15,17H,4-10H2,1-3H3/t15-,17+/m0/s1
• InChIKey: HKPIQZKETBXGKD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): -0.98200065
• LogD (pH = 7.4): 0.739308
• Log P: 1.2526497
• 摩尔折射率: 114.8374 cm^3
• 极化性: 39.49595 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.68
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5