N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 783454
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N[C@@H]1[C@H](CN(C1)C1CCOCC1)C(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCOCC1
• InChI: InChI=1S/C17H26N4O4/c1-10(2)12-8-21(11-3-5-25-6-4-11)9-14(12)18-16(23)13-7-15(22)20-17(24)19-13/h7,10-12,14H,3-6,8-9H2,1-2H3,(H,18,23)(H2,19,20,22,24)/t12-,14+/m1/s1
• InChIKey: DALXXGNLPNDPPJ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.767065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.075841
• LogD (pH = 7.4): -2.8681905
• Log P: -1.7523019
• 摩尔折射率: 92.6207 cm^3
• 极化性: 35.530815 Å^3
• 极化表面积: 99.77 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: 5
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.07
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 4