(1R,9aR)-1-({[2-(4-methylbenzenesulfonyl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 711312
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H30N2O3S/c1-16-6-8-17(9-7-16)25(23,24)14-11-20-15-19(22)10-4-13-21-12-3-2-5-18(19)21/h6-9,18,20,22H,2-5,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: IXMKQNUDCBMVOY-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[2-(4-methylbenzenesulfonyl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[2-(4-methylbenzenesulfonyl)ethyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[({2-[(4-methylphenyl)sulfonyl]ethyl}amino)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.839058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.958853
• LogD (pH = 7.4): 0.5103746
• Log P: 1.7427706
• 摩尔折射率: 100.555 cm^3
• 极化性: 40.542046 Å^3
• 极化表面积: 69.64 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: 2.15
• LOG S: -2.7
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6