N-[(3R,4S)-4-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 333495
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2nc(c(cn2)C)CC)C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C16H24N4O2/c1-3-13-10(2)6-17-16(19-13)20-7-12(11-4-5-11)14(8-20)18-15(22)9-21/h6,11-12,14,21H,3-5,7-9H2,1-2H3,(H,18,22)/t12-,14+/m1/s1
• InChIKey: XIXLBXIIXVCDSX-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-ethyl-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-ethyl-5-methyl-2-pyrimidinyl)-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.462277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0734562
• LogD (pH = 7.4): 1.0817871
• Log P: 1.0818948
• 摩尔折射率: 84.7827 cm^3
• 极化性: 32.01715 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.03
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5