9-(2-hydroxyethyl)-4-(6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 822182
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(c2cc(ncn2)OC)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc(c1)OC
• InChI: InChI=1S/C17H27N5O3/c1-20-7-8-22(14-11-15(25-2)19-13-18-14)12-17(20)4-3-16(24)21(6-5-17)9-10-23/h11,13,23H,3-10,12H2,1-2H3
• InChIKey: BCHRUOPZOYHJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-4-(6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-4-(6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-4-(6-methoxy-4-pyrimidinyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.626516
• LogD (pH = 7.4): -0.8418222
• Log P: -0.13792197
• 摩尔折射率: 96.1943 cm^3
• 极化性: 36.234917 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4