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

• ChemBase编号: 816745
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C12H18N4O3/c13-8-1-2-9(7-8)14-10(17)3-5-16-6-4-11(18)15-12(16)19/h4,6,8-9H,1-3,5,7,13H2,(H,14,17)(H,15,18,19)/t8-,9-/m1/s1
• InChIKey: RXNKPQLXJOPEJA-RKDXNWHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.566353
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.7300496
• LogD (pH = 7.4): -4.175766
• Log P: -2.433405
• 摩尔折射率: 68.0655 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -2.35
• LOG S: -0.45
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 4