3-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 325663
• 分子式: C29H43N3O3
• 平均质量: 481.67002
• 单一同位素质量: 481.33044225
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC[C@H]1[C@@H]2N(CCC1)CCCC2)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNC[C@@H]3CCCN4[C@@H]3CCCC4)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C29H43N3O3/c1-34-27-16-23-15-24(19-30-18-22-11-8-14-31-13-7-6-12-25(22)31)29(33)32(26(23)17-28(27)35-2)20-21-9-4-3-5-10-21/h15-17,21-22,25,30H,3-14,18-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: QAHUHIXYZAWQHI-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-1-(cyclohexylmethyl)-6,7-dimethoxyquinolin-2-one
• 别名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2454962
• LogD (pH = 7.4): 1.4264894
• Log P: 4.139724
• 摩尔折射率: 141.6129 cm^3
• 极化性: 55.205944 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -3.78
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6