N-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 680255
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cnc(nc1)c1occc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H24N4O2/c1-15-5-7-18(8-6-15)19-13-26(14-20(19)25-16(2)27)12-17-10-23-22(24-11-17)21-4-3-9-28-21/h3-11,19-20H,12-14H2,1-2H3,(H,25,27)/t19-,20+/m0/s1
• InChIKey: HBSHUYXHHVZOHH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.35974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008100994
• LogD (pH = 7.4): 1.7920955
• Log P: 2.562714
• 摩尔折射率: 118.5798 cm^3
• 极化性: 41.947285 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5