(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 589686
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(ccn3)CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-4-23-8-7-20-18(23)12-22-9-15-5-6-16(10-22)24(19(15)25)11-17-13(2)21-26-14(17)3/h7-8,15-16H,4-6,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: YLCIPYGHPUWFRM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36373276
• LogD (pH = 7.4): 0.57019484
• Log P: 0.6274428
• 摩尔折射率: 99.8683 cm^3
• 极化性: 37.71686 Å^3
• 极化表面积: 67.4 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: 1.18
• LOG S: -2.81
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5