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

• ChemBase编号: 514819
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN[C@H](c1ncccc1C)C)O
• Canonical SMILES: C[C@@H](c1ncccc1C)NC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3O/c1-14-7-5-10-19-17(14)15(2)20-13-18(22)9-6-12-21-11-4-3-8-16(18)21/h5,7,10,15-16,20,22H,3-4,6,8-9,11-13H2,1-2H3/t15-,16+,18+/m0/s1
• InChIKey: LHQCOTSLEKIIGJ-LZLYRXPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5183368
• LogD (pH = 7.4): -0.116846636
• Log P: 2.1055887
• 摩尔折射率: 89.3864 cm^3
• 极化性: 35.51461 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 1.89
• LOG S: -0.72
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4