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

• ChemBase编号: 638569
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N[C@H]1C[C@H](N)CC1)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C12H18N4O3/c1-16-11(18)7(6-14-12(16)19)4-10(17)15-9-3-2-8(13)5-9/h6,8-9H,2-5,13H2,1H3,(H,14,19)(H,15,17)/t8-,9-/m1/s1
• InChIKey: ZJWKHUGZBHYEDX-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.666515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.9254255
• LogD (pH = 7.4): -4.3754606
• Log P: -2.3135657
• 摩尔折射率: 67.905 cm^3
• 极化性: 26.364271 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: -1.15
• LOG S: -1.47
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 3