2-[3-(dimethylamino)propyl]-9-(2-ethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 708084
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C21H33N5O2/c1-4-18-22-14-17(15-23-18)20(28)25-12-8-21(9-13-25)7-6-19(27)26(16-21)11-5-10-24(2)3/h14-15H,4-13,16H2,1-3H3
• InChIKey: IGQIDFRWRSDCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-(2-ethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-(2-ethylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(2-ethylpyrimidin-5-yl)carbonyl]-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): -2.9171278
• LogD (pH = 7.4): -1.4007629
• Log P: 0.49443617
• 摩尔折射率: 110.892 cm^3
• 极化性: 42.050983 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6