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

• ChemBase编号: 612369
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-19-21-7-8-24(19)13-20(26)25-10-16-5-6-17(25)11-23(9-16)12-18-14(2)22-27-15(18)3/h7-8,16-17H,4-6,9-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: UXCLBTCUMJMLGA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-ethylimidazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -2.589819
• LogD (pH = 7.4): -0.018724492
• Log P: 0.857601
• 摩尔折射率: 104.3446 cm^3
• 极化性: 39.55713 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: 1.01
• LOG S: -2.77
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5