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

• ChemBase编号: 673384
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN1CCC2(OCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CCC2(CC1)CCO2
• InChI: InChI=1S/C22H34N2O4/c1-26-20-5-4-18(15-24-11-6-22(7-12-24)8-13-28-22)21(14-20)27-17-19(25)16-23-9-2-3-10-23/h4-5,14,19,25H,2-3,6-13,15-17H2,1H3
• InChIKey: HIIYLLVZZCFOFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5789037
• LogD (pH = 7.4): -1.165703
• Log P: 1.1667967
• 摩尔折射率: 110.3112 cm^3
• 极化性: 43.321045 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: 3.6
• LOG S: -4.11
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8