(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 612846
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H30N4O/c1-4-17-5-7-19(22-9-17)12-25-11-18-6-8-20(25)13-24(10-18)14-21-15(2)23-26-16(21)3/h5,7,9,18,20H,4,6,8,10-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: CXZAMDRIYYUQSA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-ethyl-2-pyridinyl)methyl]-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): -0.5152636
• LogD (pH = 7.4): 1.218656
• Log P: 2.573588
• 摩尔折射率: 105.2311 cm^3
• 极化性: 40.30229 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.06
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5