(1R,9aR)-1-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 556700
• 分子式: C19H32N2O2S
• 平均质量: 352.53458
• 单一同位素质量: 352.21844927
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1sc(cc1)C)CCCO)O
• Canonical SMILES: OCCCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H32N2O2S/c1-16-7-8-17(24-16)14-20(10-5-13-22)15-19(23)9-4-12-21-11-3-2-6-18(19)21/h7-8,18,22-23H,2-6,9-15H2,1H3/t18-,19-/m1/s1
• InChIKey: LBKLWYULBLCCBT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.826728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9382777
• LogD (pH = 7.4): -0.24129055
• Log P: 2.4712515
• 摩尔折射率: 100.929 cm^3
• 极化性: 39.354027 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 3.11
• LOG S: -3.42
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7