(1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 850170
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@H]1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C22H29N3O2/c1-24(22(26)18-8-6-14-25-13-4-3-9-19(18)25)15-16-10-11-20(27-2)21-17(16)7-5-12-23-21/h5,7,10-12,18-19H,3-4,6,8-9,13-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: LHLBBVMYQSYJQT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyloctahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5466629
• LogD (pH = 7.4): 1.0065646
• Log P: 2.6941867
• 摩尔折射率: 106.6409 cm^3
• 极化性: 42.857136 Å^3
• 极化表面积: 45.67 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: 2.48
• LOG S: -4.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4