[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(pyridin-3-yloxy)propyl]amine

• ChemBase编号: 576793
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N12[C@@H]([C@H](CNCCCOc3cnccc3)CCC1)CCCC2
• Canonical SMILES: C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCOc1cccnc1
• InChI: InChI=1S/C18H29N3O/c1-2-11-21-12-4-6-16(18(21)8-1)14-19-10-5-13-22-17-7-3-9-20-15-17/h3,7,9,15-16,18-19H,1-2,4-6,8,10-14H2/t16-,18+/m0/s1
• InChIKey: AKRVHJUDGZZINK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(pyridin-3-yloxy)propyl]amine
• 别名: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-3-(pyridin-3-yloxy)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9500227
• LogD (pH = 7.4): -1.7696339
• Log P: 1.7325553
• 摩尔折射率: 89.9366 cm^3
• 极化性: 35.655243 Å^3
• 极化表面积: 37.39 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: 1
• Log P: 2.35
• LOG S: -2.42
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7