1-(diethylamino)-3-(2-methoxy-5-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propan-2-ol

• ChemBase编号: 537124
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CCC2(OCC2)CC1
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCC2(CC1)CCO2)O)CC
• InChI: InChI=1S/C22H36N2O4/c1-4-23(5-2)16-19(25)17-27-21-14-18(6-7-20(21)26-3)15-24-11-8-22(9-12-24)10-13-28-22/h6-7,14,19,25H,4-5,8-13,15-17H2,1-3H3
• InChIKey: SQHILFGZBDHTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7225065
• LogD (pH = 7.4): -1.5169394
• Log P: 1.4746151
• 摩尔折射率: 112.2674 cm^3
• 极化性: 44.04978 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.14
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10