1-(2-methoxy-4-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 350001
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CCC2(OCC2)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN1CCC2(CC1)CCO2
• InChI: InChI=1S/C22H34N2O4/c1-26-21-14-18(15-24-11-6-22(7-12-24)8-13-28-22)4-5-20(21)27-17-19(25)16-23-9-2-3-10-23/h4-5,14,19,25H,2-3,6-13,15-17H2,1H3
• InChIKey: PZSYNJKSUSDKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-(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: 14.078951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8351502
• LogD (pH = 7.4): -1.427023
• Log P: 1.1667967
• 摩尔折射率: 110.3112 cm^3
• 极化性: 43.32235 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: 3.62
• LOG S: -4.13
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8