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

• ChemBase编号: 755492
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCc3c(onc3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O3/c1-14-18(15(2)28-23-14)8-9-20(26)25-12-16-6-7-17(25)13-24(11-16)21(27)19-5-3-4-10-22-19/h3-5,10,16-17H,6-9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: UJHYAIAKYZFTHM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-3-(pyridin-2-ylcarbonyl)-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): 1.0578319
• LogD (pH = 7.4): 1.0579007
• Log P: 1.0579016
• 摩尔折射率: 105.0497 cm^3
• 极化性: 39.575085 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.55
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4