3-(dimethyl-1,2-oxazol-4-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 330383
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCc2c(onc2C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-20(16(2)27-23-15)8-9-21(26)25-12-17-6-7-19(14-25)24(11-17)13-18-5-3-4-10-22-18/h3-5,10,17,19H,6-9,11-14H2,1-2H3/t17-,19-/m1/s1
• InChIKey: BFCJKJPVXWPZFO-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-6-(2-pyridinylmethyl)-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): -0.25180468
• LogD (pH = 7.4): 1.2048348
• Log P: 1.3969275
• 摩尔折射率: 104.5704 cm^3
• 极化性: 40.0656 Å^3
• 极化表面积: 62.47 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: 1.42
• LOG S: -1.8
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5