(1R,9aR)-N-{2-[4-(dimethylamino)phenyl]ethyl}-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 714264
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O/c1-22(2)17-10-8-16(9-11-17)12-13-21-20(24)18-6-5-15-23-14-4-3-7-19(18)23/h8-11,18-19H,3-7,12-15H2,1-2H3,(H,21,24)/t18-,19-/m1/s1
• InChIKey: VYPHXPKKOQGZKU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-{2-[4-(dimethylamino)phenyl]ethyl}-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-{2-[4-(dimethylamino)phenyl]ethyl}-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-{2-[4-(dimethylamino)phenyl]ethyl}octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.156837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51690567
• LogD (pH = 7.4): 1.0811024
• Log P: 2.8672323
• 摩尔折射率: 100.5433 cm^3
• 极化性: 38.536423 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5