1-(dimethylamino)-3-(4-methoxy-2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)propan-2-ol

• ChemBase编号: 486271
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(CN2CC3(OCC2)CCCC3)c(OCC(CN(C)C)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOC2(C1)CCCC2)OCC(CN(C)C)O
• InChI: InChI=1S/C21H34N2O4/c1-22(2)14-18(24)15-26-20-7-6-19(25-3)12-17(20)13-23-10-11-27-21(16-23)8-4-5-9-21/h6-7,12,18,24H,4-5,8-11,13-16H2,1-3H3
• InChIKey: PLEHJRKJWUEOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-methoxy-2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-methoxy-2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-[4-methoxy-2-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5918174
• LogD (pH = 7.4): 0.5502537
• Log P: 2.0475798
• 摩尔折射率: 106.886 cm^3
• 极化性: 42.206497 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.57
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8