(1R,9aR)-1-({[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 603938
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N12[C@@H]([C@](O)(CNCCc3cc(c(cc3)OC)O)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1O)CCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H30N2O3/c1-24-17-7-6-15(13-16(17)22)8-10-20-14-19(23)9-4-12-21-11-3-2-5-18(19)21/h6-7,13,18,20,22-23H,2-5,8-12,14H2,1H3/t18-,19-/m1/s1
• InChIKey: ORYSNNPAFFQVCR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[2-(3-hydroxy-4-methoxyphenyl)ethyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 10.409142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6767404
• LogD (pH = 7.4): -1.2104756
• Log P: 1.357867
• 摩尔折射率: 95.7295 cm^3
• 极化性: 37.686012 Å^3
• 极化表面积: 64.96 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: 3
• Log P: 2.0
• LOG S: -2.34
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6