(3E)-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one

• ChemBase编号: 609484
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)C/C=C/C)C[C@H](C1)CC2
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N3O2/c1-4-5-6-18(22)21-10-15-7-8-16(21)11-20(9-15)12-17-13(2)19-23-14(17)3/h4-5,15-16H,6-12H2,1-3H3/b5-4+/t15-,16+/m0/s1
• InChIKey: GTWWUABOQMRPSE-CGFBPQRUSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(3E)-3-pentenoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0711638
• LogD (pH = 7.4): 0.7004691
• Log P: 1.481971
• 摩尔折射率: 92.8721 cm^3
• 极化性: 34.81133 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4