N-[(1R,3S)-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]carbamoyl}cyclopentyl]pyrrolidine-1-carboxamide

• ChemBase编号: 426861
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(N1CCCC1)N[C@H]1C[C@@H](C(=O)NCc2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)N1CCCC1)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H25N5O3/c1-11-19-14(9-15(23)20-11)10-18-16(24)12-4-5-13(8-12)21-17(25)22-6-2-3-7-22/h9,12-13H,2-8,10H2,1H3,(H,18,24)(H,21,25)(H,19,20,23)/t12-,13+/m0/s1
• InChIKey: UFZAFNDSPQSAQE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]carbamoyl}cyclopentyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]carbamoyl}cyclopentyl]pyrrolidine-1-carboxamide
• 别名: N-[(1R*,3S*)-3-({[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]amino}carbonyl)cyclopentyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.953238
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6286015
• LogD (pH = 7.4): 0.62859714
• Log P: 0.62860906
• 摩尔折射率: 92.4192 cm^3
• 极化性: 35.172916 Å^3
• 极化表面积: 107.45 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: 5
• 质子供体: 3
• Log P: -1.61
• LOG S: -1.67
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4