N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 426622
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2c(c(nc(n2)C)C)CC)C[C@@H]([C@H](C1)NC(=O)COC)C1CC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C18H28N4O2/c1-5-14-11(2)19-12(3)20-18(14)22-8-15(13-6-7-13)16(9-22)21-17(23)10-24-4/h13,15-16H,5-10H2,1-4H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: MRFUTSMFFWXATE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.032213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8198351
• LogD (pH = 7.4): 1.9684849
• Log P: 2.0525622
• 摩尔折射率: 94.4999 cm^3
• 极化性: 35.68171 Å^3

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.43