1-(4-{4-azaspiro[2.5]octan-4-ylmethyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol

• ChemBase编号: 621465
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: C12(N(Cc3cc(c(OCC(CN(CC)CC)O)cc3)OC)CCCC2)CC1
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCCCC21CC2)O)CC
• InChI: InChI=1S/C22H36N2O3/c1-4-23(5-2)16-19(25)17-27-20-9-8-18(14-21(20)26-3)15-24-13-7-6-10-22(24)11-12-22/h8-9,14,19,25H,4-7,10-13,15-17H2,1-3H3
• InChIKey: NLJAZDXEASWKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-azaspiro[2.5]octan-4-ylmethyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-(4-{4-azaspiro[2.5]octan-4-ylmethyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• 别名: 1-[4-(4-azaspiro[2.5]oct-4-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9504447
• LogD (pH = 7.4): 0.2795712
• Log P: 2.940925
• 摩尔折射率: 110.2487 cm^3
• 极化性: 43.360775 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.72
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10