9-{3-[4-(dimethylamino)phenyl]propanoyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 673372
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccc(N(C)C)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CCc2ccc(cc2)N(C)C)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-4-24-17-22(12-11-21(24)27)13-15-25(16-14-22)20(26)10-7-18-5-8-19(9-6-18)23(2)3/h5-6,8-9H,4,7,10-17H2,1-3H3
• InChIKey: WRNMGFDZGZXDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[4-(dimethylamino)phenyl]propanoyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{3-[4-(dimethylamino)phenyl]propanoyl}-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{3-[4-(dimethylamino)phenyl]propanoyl}-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): 1.9435171
• LogD (pH = 7.4): 2.0439246
• Log P: 2.0453675
• 摩尔折射率: 109.9215 cm^3
• 极化性: 41.890163 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5