N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 626380
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1nc(cc(n1)C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H26N4O/c1-13-5-7-17(8-6-13)18-10-24(11-19(18)23-16(4)25)12-20-21-14(2)9-15(3)22-20/h5-9,18-19H,10-12H2,1-4H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: MZUUGPJKQWZBCK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0031129
• LogD (pH = 7.4): 1.9745363
• Log P: 2.0236168
• 摩尔折射率: 99.4715 cm^3
• 极化性: 38.32094 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4