N-[(3S,4R)-1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 592593
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)c2c(nc(n1)C)onc2C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H23N5O2/c1-8(2)12-6-21(7-13(12)19-11(5)22)15-14-9(3)20-23-16(14)18-10(4)17-15/h8,12-13H,6-7H2,1-5H3,(H,19,22)/t12-,13+/m0/s1
• InChIKey: XIFOWKVSZYFJLS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.267926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7448128
• LogD (pH = 7.4): 1.7449238
• Log P: 1.7449253
• 摩尔折射率: 87.9288 cm^3
• 极化性: 33.131783 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.92
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3