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

• ChemBase编号: 328763
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCCCOC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COCCCCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H31N3O4/c1-14-18(15(2)27-21-14)13-23-17-9-8-16(20(23)25)11-22(12-17)19(24)7-5-4-6-10-26-3/h16-17H,4-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: NWFKTHIOKFIBNN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxyhexanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxyhexanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(6-methoxyhexanoyl)-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): 0.8353302
• LogD (pH = 7.4): 0.83537275
• Log P: 0.8353733
• 摩尔折射率: 102.7096 cm^3
• 极化性: 39.161747 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.53
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8