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

• ChemBase编号: 668540
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(CC2(N(CC1)C)CCN(C(=O)CC2)CCO)c1nccnc1
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1nccnc1
• InChI: InChI=1S/C16H25N5O2/c1-19-8-9-21(14-12-17-5-6-18-14)13-16(19)3-2-15(23)20(7-4-16)10-11-22/h5-6,12,22H,2-4,7-11,13H2,1H3
• InChIKey: IMMQGOIEOYWFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.614197
• LogD (pH = 7.4): -1.8442676
• Log P: -1.0865427
• 摩尔折射率: 88.4395 cm^3
• 极化性: 33.69467 Å^3
• 极化表面积: 72.8 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: 1
• Log P: -0.08
• LOG S: -2.77
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3