N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 362485
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c1-11-9-21(17(24)20-16(11)23)10-15(22)19-14-8-7-13(14)18-12-5-3-2-4-6-12/h9,12-14,18H,2-8,10H2,1H3,(H,19,22)(H,20,23,24)/t13-,14+/m1/s1
• InChIKey: DOXFMNQOGYXWBN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.276079
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5967622
• LogD (pH = 7.4): -1.8483672
• Log P: 0.050957557
• 摩尔折射率: 88.6466 cm^3
• 极化性: 34.804012 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.07
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 5