2-[2-(dimethylamino)ethyl]-9-(4-ethenylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 839592
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(C=C)cc1)CC2)CCN(C)C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-18-5-7-19(8-6-18)21(27)24-13-11-22(12-14-24)10-9-20(26)25(17-22)16-15-23(2)3/h4-8H,1,9-17H2,2-3H3
• InChIKey: ZPTNASGSVMSSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(4-ethenylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(4-ethenylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(4-vinylbenzoyl)-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): -0.9435489
• LogD (pH = 7.4): 0.81176496
• Log P: 1.9111282
• 摩尔折射率: 109.7973 cm^3
• 极化性: 41.89258 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5