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

• ChemBase编号: 514257
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCO)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H26N4O4/c1-20-16(24)12(8-18-17(20)25)7-15(23)19-14-10-21(5-2-6-22)9-13(14)11-3-4-11/h8,11,13-14,22H,2-7,9-10H2,1H3,(H,18,25)(H,19,23)/t13-,14+/m1/s1
• InChIKey: ZCCXDLTVIXPDPR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-hydroxypropyl)-3-pyrrolidinyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.569957
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.789336
• LogD (pH = 7.4): -3.1762388
• Log P: -1.7532952
• 摩尔折射率: 91.7156 cm^3
• 极化性: 35.46129 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.42
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 7