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

• ChemBase编号: 747330
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(c(c3)C)cccc4)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C22H27N3O/c1-15(2)10-11-25-18-9-8-17(22(25)26)13-24(14-18)21-12-16(3)19-6-4-5-7-20(19)23-21/h4-7,10,12,17-18H,8-9,11,13-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: VEUNTHUNNANHOT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4-methylquinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4-methylquinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(4-methyl-2-quinolinyl)-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): 3.4118295
• LogD (pH = 7.4): 4.4041553
• Log P: 4.4657393
• 摩尔折射率: 106.4255 cm^3
• 极化性: 41.486668 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3