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

• ChemBase编号: 692459
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCOC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H25N3O4/c1-11-15(12(2)24-18-11)10-20-14-5-4-13(17(20)22)8-19(9-14)16(21)6-7-23-3/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: HRMUFDBBLSEQKN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(3-methoxypropanoyl)-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): -0.34246802
• LogD (pH = 7.4): -0.3424258
• Log P: -0.34242526
• 摩尔折射率: 88.7526 cm^3
• 极化性: 33.669422 Å^3
• 极化表面积: 75.88 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: -0.06
• LOG S: -2.9
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5