9-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 863147
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(C(N(C)C)C)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccc(c2)C(N(C)C)C)CCC1=O
• InChI: InChI=1S/C22H35N3O/c1-5-25-17-22(10-9-21(25)26)11-13-24(14-12-22)16-19-7-6-8-20(15-19)18(2)23(3)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3
• InChIKey: SQSDLVKVDQUDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{3-[1-(dimethylamino)ethyl]benzyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.8715823
• LogD (pH = 7.4): -0.73909956
• Log P: 2.5139656
• 摩尔折射率: 109.4729 cm^3
• 极化性: 42.615406 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5