ethyl 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 635769
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)NCC)C)CCN(C(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C19H32N6O2/c1-4-20-17-21-12-16(13-22-17)14-24-11-10-23(3)19(15-24)6-8-25(9-7-19)18(26)27-5-2/h12-13H,4-11,14-15H2,1-3H3,(H,20,21,22)
• InChIKey: WZZFYNCDAIQAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: ethyl 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: ethyl 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2145
• LogD (pH = 7.4): -0.44190693
• Log P: 0.50019217
• 摩尔折射率: 108.1876 cm^3
• 极化性: 40.805603 Å^3
• 极化表面积: 73.83 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.31
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6