2-[2-(dimethylamino)ethyl]-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 517681
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncncc1CCC)CC2)CCN(C)C
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H33N5O/c1-4-5-17-14-21-16-22-19(17)24-10-8-20(9-11-24)7-6-18(26)25(15-20)13-12-23(2)3/h14,16H,4-13,15H2,1-3H3
• InChIKey: ZDBKOOPACBFKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9357483
• LogD (pH = 7.4): 0.9565351
• Log P: 2.0579834
• 摩尔折射率: 106.8888 cm^3
• 极化性: 40.33918 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6