N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 693354
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N[C@@H]1[C@H](CN(C(=O)CC(C)C)C1)C1CC1
• Canonical SMILES: CC(CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-11(2)6-17(25)22-8-14(13-4-5-13)15(9-22)20-16(24)10-23-7-12(3)18(26)21-19(23)27/h7,11,13-15H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,26,27)/t14-,15+/m1/s1
• InChIKey: HQFWCVTYEIEDIE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.031688277
• LogD (pH = 7.4): 0.030628474
• Log P: 0.031702068
• 摩尔折射率: 98.4238 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.53
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 6