(1S,5R)-3-(2,8-dimethylquinoline-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 404303
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C22H27N3O2/c1-4-10-25-18-9-8-17(21(25)26)12-24(13-18)22(27)19-11-16-7-5-6-14(2)20(16)23-15(19)3/h5-7,11,17-18H,4,8-10,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: CEFZXSPNNCLGNU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,8-dimethylquinoline-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,8-dimethylquinoline-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,8-dimethylquinolin-3-yl)carbonyl]-6-propyl-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): 2.6989396
• LogD (pH = 7.4): 2.7105346
• Log P: 2.7106845
• 摩尔折射率: 105.3011 cm^3
• 极化性: 41.475136 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.16
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3