(1S,5R)-3-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 444819
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(nn1)C(C)C)Cc1ncccc1
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)18-22-21-17(26-18)12-23-9-14-6-7-16(11-23)24(19(14)25)10-15-5-3-4-8-20-15/h3-5,8,13-14,16H,6-7,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QQCDQMCORJAPRP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-(2-pyridinylmethyl)-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): 0.01024795
• LogD (pH = 7.4): 0.6624756
• Log P: 0.68177795
• 摩尔折射率: 97.9736 cm^3
• 极化性: 37.444916 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: 1.15
• LOG S: -1.47
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5