(1R,9aR)-1-[4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 662631
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: N12[C@@H]([C@H](COc3ccc(C4=CCN(CC4)C)cc3)CCC1)CCCC2
• Canonical SMILES: CN1CCC(=CC1)c1ccc(cc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N2O/c1-23-15-11-19(12-16-23)18-7-9-21(10-8-18)25-17-20-5-4-14-24-13-3-2-6-22(20)24/h7-11,20,22H,2-6,12-17H2,1H3/t20-,22+/m0/s1
• InChIKey: NGARRNMYIMZARM-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[4-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)phenoxy]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6001303
• LogD (pH = 7.4): 0.43574423
• Log P: 3.6318455
• 摩尔折射率: 105.9154 cm^3
• 极化性: 41.212963 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.2
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4