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

• ChemBase编号: 827850
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2cnccc2)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)c1cccnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O3/c1-14-19(15(2)28-23-14)7-8-20(26)25-12-16-5-6-18(25)13-24(11-16)21(27)17-4-3-9-22-10-17/h3-4,9-10,16,18H,5-8,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: KOFPVJOKQRVWND-FUHWJXTLSA-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-3-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-3-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-3-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): 0.6670586
• LogD (pH = 7.4): 0.67198795
• Log P: 0.67205125
• 摩尔折射率: 105.4217 cm^3
• 极化性: 39.57025 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: 0.38
• LOG S: -2.31
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4