(1R,9aR)-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 509335
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: [C@H]1(C(=O)N(Cc2ccc(F)cc2)CCCOC)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCCN(C(=O)[C@@H]1CCCN2[C@@H]1CCCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-26-15-5-14-24(16-17-8-10-18(22)11-9-17)21(25)19-6-4-13-23-12-3-2-7-20(19)23/h8-11,19-20H,2-7,12-16H2,1H3/t19-,20-/m1/s1
• InChIKey: FXFCBQGHVYTOGP-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-(4-fluorobenzyl)-N-(3-methoxypropyl)octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34319267
• LogD (pH = 7.4): 1.2573681
• Log P: 2.8498895
• 摩尔折射率: 102.3817 cm^3
• 极化性: 39.57207 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7