(1R,9aR)-1-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 504849
• 分子式: C19H33N3OS
• 平均质量: 351.54982
• 单一同位素质量: 351.23443369
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1cscc1)CCN(C)C)O
• Canonical SMILES: CN(CCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1cscc1)C
• InChI: InChI=1S/C19H33N3OS/c1-20(2)11-12-21(14-17-7-13-24-15-17)16-19(23)8-5-10-22-9-4-3-6-18(19)22/h7,13,15,18,23H,3-6,8-12,14,16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: UFGZMEGQTLVAHZ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.281941
• LogD (pH = 7.4): -1.4817748
• Log P: 2.341738
• 摩尔折射率: 102.95 cm^3
• 极化性: 40.341286 Å^3
• 极化表面积: 29.95 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: 3.27
• LOG S: -3.55
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7