(1S,5R)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 335915
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c(onc3C)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O3/c1-14-19(15(2)28-23-14)8-9-20(26)24-11-16-6-7-18(13-24)25(21(16)27)12-17-5-3-4-10-22-17/h3-5,10,16,18H,6-9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: LGQXGGGQLDGPAA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71966475
• LogD (pH = 7.4): 0.7371635
• Log P: 0.73739153
• 摩尔折射率: 104.2436 cm^3
• 极化性: 39.777622 Å^3
• 极化表面积: 79.54 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: 0.66
• LOG S: -1.25
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5