(1S,5R)-3-(6-ethyl-2-methylquinoline-4-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 332085
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H25N3O2/c1-4-14-5-8-19-17(10-14)18(9-13(2)22-19)21(26)24-11-15-6-7-16(12-24)23(3)20(15)25/h5,8-10,15-16H,4,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: VLWNGUVSVBLJHG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-ethyl-2-methylquinoline-4-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-ethyl-2-methylquinoline-4-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-6-methyl-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): 2.2709734
• LogD (pH = 7.4): 2.2758603
• Log P: 2.2759228
• 摩尔折射率: 100.6295 cm^3
• 极化性: 39.63102 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2