2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide

• ChemBase编号: 452281
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: C1(=O)N(CC(=O)N[C@@H]2C[C@@H](Nc3nc(c4ncccc4)ccn3)CC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N6O3/c26-17(12-25-9-10-28-19(25)27)22-13-4-5-14(11-13)23-18-21-8-6-16(24-18)15-3-1-2-7-20-15/h1-3,6-8,13-14H,4-5,9-12H2,(H,22,26)(H,21,23,24)/t13-,14-/m0/s1
• InChIKey: GALHDOMJHIELPS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-((1S*,3S*)-3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.5792885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5736124
• LogD (pH = 7.4): 0.57583785
• Log P: 0.57586634
• 摩尔折射率: 101.5926 cm^3
• 极化性: 39.826332 Å^3
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.08
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 6