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

• ChemBase编号: 337062
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c(onc3C)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)9-10-23-17-6-5-16(20(23)25)11-22(12-17)19(24)8-7-18-14(3)21-26-15(18)4/h9,16-17H,5-8,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: FDSZYCXYCOKWFO-DLBZAZTESA-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5103106
• LogD (pH = 7.4): 1.5103643
• Log P: 1.510365
• 摩尔折射率: 101.4283 cm^3
• 极化性: 38.19744 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5