1-methyl-4-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 762613
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C16H23N5O3/c1-20-6-7-21(10-16(20)3-2-13(22)18-5-4-16)14(23)8-12-9-17-11-19-15(12)24/h9,11H,2-8,10H2,1H3,(H,18,22)(H,17,19,24)
• InChIKey: JVFKHLBZKYNSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(4-oxo-3H-pyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.397657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7569823
• LogD (pH = 7.4): -2.9932036
• Log P: -2.4343548
• 摩尔折射率: 87.8625 cm^3
• 极化性: 33.716858 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -2.11
• LOG S: -1.14
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2