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

• ChemBase编号: 769578
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccc(N(C)C)cc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)18-7-4-17(5-8-18)6-9-20(26)24-14-12-21(13-15-24)11-10-19(25)23(3)16-21/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: LQSLBQXSFVHFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[4-(dimethylamino)phenyl]propanoyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{3-[4-(dimethylamino)phenyl]propanoyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{3-[4-(dimethylamino)phenyl]propanoyl}-2-methyl-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): 1.5867093
• LogD (pH = 7.4): 1.6871165
• Log P: 1.6885595
• 摩尔折射率: 105.1729 cm^3
• 极化性: 40.048374 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4