1-(5-{2-azaspiro[4.4]nonan-2-ylmethyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol

• ChemBase编号: 474246
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(CC2(CC1)CCCC2)Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCC2(C1)CCCC2)O)CC
• InChI: InChI=1S/C23H38N2O3/c1-4-24(5-2)16-20(26)17-28-22-14-19(8-9-21(22)27-3)15-25-13-12-23(18-25)10-6-7-11-23/h8-9,14,20,26H,4-7,10-13,15-18H2,1-3H3
• InChIKey: OSKFXDNLEWOWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-azaspiro[4.4]nonan-2-ylmethyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-(5-{2-azaspiro[4.4]nonan-2-ylmethyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• 别名: 1-[5-(2-azaspiro[4.4]non-2-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2261531
• LogD (pH = 7.4): -0.16780391
• Log P: 3.275408
• 摩尔折射率: 114.8164 cm^3
• 极化性: 45.20419 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: 3.82
• LOG S: -4.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10