2-[2-(dimethylamino)ethyl]-8-{[3-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 421299
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(OCCO)ccc1)CCC2)CCN(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C22H35N3O3/c1-23(2)11-12-25-18-22(9-7-21(25)27)8-4-10-24(17-22)16-19-5-3-6-20(15-19)28-14-13-26/h3,5-6,15,26H,4,7-14,16-18H2,1-2H3
• InChIKey: QXWYQAJFPCTOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-{[3-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-{[3-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[3-(2-hydroxyethoxy)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.699978
• LogD (pH = 7.4): -1.2190144
• Log P: 1.1259646
• 摩尔折射率: 112.3834 cm^3
• 极化性: 43.888905 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.05
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8