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

• ChemBase编号: 427064
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cc3onc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-12-6-17(26-20-12)7-19(24)23-9-15-4-5-16(23)10-22(8-15)11-18-13(2)21-25-14(18)3/h6,15-16H,4-5,7-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: QQTSDBUDXDTXIP-JKSUJKDBSA-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-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(3-methylisoxazol-5-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): -1.9183005
• LogD (pH = 7.4): -0.1598677
• Log P: 0.5044761
• 摩尔折射率: 98.5595 cm^3
• 极化性: 36.9105 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.43
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4