(1R,9aR)-1-{[methyl(quinolin-2-ylmethyl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 707631
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1nc2c(cc1)cccc2)C)O
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H29N3O/c1-23(15-18-11-10-17-7-2-3-8-19(17)22-18)16-21(25)12-6-14-24-13-5-4-9-20(21)24/h2-3,7-8,10-11,20,25H,4-6,9,12-16H2,1H3/t20-,21-/m1/s1
• InChIKey: NCFXXNCPQFGEFD-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6120166
• LogD (pH = 7.4): 0.5288958
• Log P: 2.781778
• 摩尔折射率: 101.2242 cm^3
• 极化性: 41.318523 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 3.06
• LOG S: -3.28
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4