3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 378320
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H29N3O3/c1-15-4-7-20-18(10-15)21(26)19(14-23(20)2)22(27)25-12-16-5-6-17(13-25)24(11-16)8-9-28-3/h4,7,10,14,16-17H,5-6,8-9,11-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: OXEGNMOYXBWWDU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,6-dimethylquinolin-4-one
• 别名: 3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1,6-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29964983
• LogD (pH = 7.4): 1.4102073
• Log P: 1.8971666
• 摩尔折射率: 110.8996 cm^3
• 极化性: 41.90318 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.91
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4