1,9-dimethyl-4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 775512
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(=O)n(CC(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)C)cccn1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C17H25N5O3/c1-19-9-6-17(5-4-14(19)23)13-22(11-10-20(17)2)15(24)12-21-8-3-7-18-16(21)25/h3,7-8H,4-6,9-13H2,1-2H3
• InChIKey: OFSYNECHYWDXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.206652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.218748
• LogD (pH = 7.4): -2.487818
• Log P: -1.9411806
• 摩尔折射率: 93.3366 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.33
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 2