(1R,9aR)-1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-octahydro-1H-quinolizine

• ChemBase编号: 564995
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@H]1(C(=O)N2CCN(Cc3c(OC)cccc3)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O2/c1-27-21-10-3-2-7-18(21)17-23-13-15-25(16-14-23)22(26)19-8-6-12-24-11-5-4-9-20(19)24/h2-3,7,10,19-20H,4-6,8-9,11-17H2,1H3/t19-,20-/m1/s1
• InChIKey: ABBJGXRBKFWTHZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[4-(2-methoxybenzyl)piperazin-1-yl]carbonyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8078307
• LogD (pH = 7.4): 0.7474954
• Log P: 2.3836517
• 摩尔折射率: 108.7697 cm^3
• 极化性: 42.544807 Å^3
• 极化表面积: 36.02 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: 2.9
• LOG S: -4.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4