(1S,5R)-3-(2-methyl-1,3-benzoxazole-6-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 524231
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)oc(n2)C)C
• InChI: InChI=1S/C21H25N3O3/c1-13(2)8-9-24-17-6-4-16(21(24)26)11-23(12-17)20(25)15-5-7-18-19(10-15)27-14(3)22-18/h5,7-8,10,16-17H,4,6,9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: OEDKISBIBBUHQB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methyl-1,3-benzoxazole-6-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methyl-1,3-benzoxazole-6-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]-6-(3-methylbut-2-en-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): 1.8598322
• LogD (pH = 7.4): 1.8598384
• Log P: 1.8598384
• 摩尔折射率: 102.6985 cm^3
• 极化性: 40.030746 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3