(1R,6S)-9-methyl-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 752581
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(cc(o1)CN1C[C@@H]2N([C@H](CC1)CC2)C)C(C)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C15H25N3O/c1-11(2)15-8-14(19-16-15)10-18-7-6-12-4-5-13(9-18)17(12)3/h8,11-13H,4-7,9-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ILHAQCMLENVRJR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[(3-isopropylisoxazol-5-yl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3823305
• LogD (pH = 7.4): 0.128022
• Log P: 2.0064924
• 摩尔折射率: 77.51 cm^3
• 极化性: 29.91954 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.22
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3