(1S,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 568658
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-2-17-20-21-18(24-17)13-23-10-14-6-7-16(23)12-22(9-14)11-15-5-3-4-8-19-15/h3-5,8,14,16H,2,6-7,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: KXZBMOIDIVPXPP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5549203
• LogD (pH = 7.4): 0.25521445
• Log P: 0.7983276
• 摩尔折射率: 93.7259 cm^3
• 极化性: 35.901608 Å^3
• 极化表面积: 58.29 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: 0.99
• LOG S: -0.12
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5