8-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 635673
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C12(OCC(C1)O)CCN(Cc1cc(OCCN(C)C)ccc1)CC2
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCC2(CC1)OCC(C2)O)C
• InChI: InChI=1S/C19H30N2O3/c1-20(2)10-11-23-18-5-3-4-16(12-18)14-21-8-6-19(7-9-21)13-17(22)15-24-19/h3-5,12,17,22H,6-11,13-15H2,1-2H3
• InChIKey: OKAVILFGYBSKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-{3-[2-(dimethylamino)ethoxy]benzyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.37293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.020461
• LogD (pH = 7.4): -1.5828513
• Log P: 0.9186705
• 摩尔折射率: 96.307 cm^3
• 极化性: 37.84765 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6