(1R,9aR)-1-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 561461
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N12[C@@H]([C@](O)(CNCc3c(nccc3)OCC)CCC1)CCCC2
• Canonical SMILES: CCOc1ncccc1CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3O2/c1-2-23-17-15(7-5-10-20-17)13-19-14-18(22)9-6-12-21-11-4-3-8-16(18)21/h5,7,10,16,19,22H,2-4,6,8-9,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: PSDZOPBQNSEAMH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.838982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0104287
• LogD (pH = 7.4): -0.6156677
• Log P: 1.7355254
• 摩尔折射率: 91.8988 cm^3
• 极化性: 36.261158 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.64
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6