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

• ChemBase编号: 438794
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O/c1-14-7-18(23-20-14)13-22-11-16-4-5-17(22)12-21(10-16)9-15-3-2-6-19-8-15/h2-3,6-8,16-17H,4-5,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: UNELPYYFLBBRRU-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9914552
• LogD (pH = 7.4): 0.14621381
• Log P: 1.2545657
• 摩尔折射率: 90.8389 cm^3
• 极化性: 34.930134 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: 0.49
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4