(1S,9aR)-1-{[4-(2-propoxyethyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 502141
• 分子式: C19H37N3O
• 平均质量: 323.51658
• 单一同位素质量: 323.29366282
• SMILES: N12[C@@H]([C@H](CN3CCN(CC3)CCOCCC)CCC1)CCCC2
• Canonical SMILES: CCCOCCN1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H37N3O/c1-2-15-23-16-14-20-10-12-21(13-11-20)17-18-6-5-9-22-8-4-3-7-19(18)22/h18-19H,2-17H2,1H3/t18-,19+/m0/s1
• InChIKey: NDWQZIWAKSAHOH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(2-propoxyethyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(2-propoxyethyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(2-propoxyethyl)piperazin-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4375734
• LogD (pH = 7.4): -0.32244495
• Log P: 2.3087406
• 摩尔折射率: 98.3368 cm^3
• 极化性: 38.8257 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.05
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7