4-(2-ethylbenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 851028
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)c2c(CC)cccc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1ccccc1C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H29N3O/c1-4-16-7-5-6-8-17(16)18(23)22-14-13-21(3)19(15-22)9-11-20(2)12-10-19/h5-8H,4,9-15H2,1-3H3
• InChIKey: QCKLSUDFZHQASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylbenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(2-ethylbenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(2-ethylbenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8112097
• LogD (pH = 7.4): 0.4243617
• Log P: 2.0269227
• 摩尔折射率: 95.9628 cm^3
• 极化性: 36.786594 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2