9-ethyl-4-(6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 631105
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(c2cc(ncn2)OC)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: COc1ncnc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C17H27N5O2/c1-4-21-8-7-17(6-5-16(21)23)12-22(10-9-20(17)2)14-11-15(24-3)19-13-18-14/h11,13H,4-10,12H2,1-3H3
• InChIKey: UKKPDGSLLPJHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-(6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-(6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-(6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5796067
• LogD (pH = 7.4): 0.20508732
• Log P: 0.908988
• 摩尔折射率: 94.6506 cm^3
• 极化性: 35.587418 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3