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

• ChemBase编号: 764234
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(nn1)C1CC1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H21N5O2S/c23-17-12-3-4-14(22(17)6-13-9-25-10-18-13)7-21(5-12)8-15-19-20-16(24-15)11-1-2-11/h9-12,14H,1-8H2/t12-,14+/m0/s1
• InChIKey: MVHRSJBUGSABTN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-cyclopropyl-1,3,4-oxadiazol-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-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-cyclopropyl-1,3,4-oxadiazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63887215
• LogD (pH = 7.4): 0.07101082
• Log P: 0.09451725
• 摩尔折射率: 93.5367 cm^3
• 极化性: 35.46329 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5