2-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]propane-1,3-diol

• ChemBase编号: 831490
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C[C@@H]([C@H](C1)Nc1cc(C2CC2)ncn1)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C(C)C)Nc1ncnc(c1)C1CC1)CO
• InChI: InChI=1S/C17H28N4O2/c1-11(2)14-6-21(13(8-22)9-23)7-16(14)20-17-5-15(12-3-4-12)18-10-19-17/h5,10-14,16,22-23H,3-4,6-9H2,1-2H3,(H,18,19,20)/t14-,16+/m1/s1
• InChIKey: JAAWNFSZZFOTQA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[(3R,4S)-3-[(6-cyclopropylpyrimidin-4-yl)amino]-4-isopropylpyrrolidin-1-yl]propane-1,3-diol
• 别名: 2-{(3R*,4S*)-3-[(6-cyclopropyl-4-pyrimidinyl)amino]-4-isopropyl-1-pyrrolidinyl}-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 14.738208
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3253574
• LogD (pH = 7.4): -0.4372329
• Log P: 0.88545823
• 摩尔折射率: 91.6268 cm^3
• 极化性: 34.85109 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -2.91
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7