(3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 580347
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(nc(nc(c1)N1CCOCC1)N)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C17H28N6O2/c18-17-19-15(22-6-8-25-9-7-22)10-16(20-17)23-11-13(14(24)12-23)21-4-2-1-3-5-21/h10,13-14,24H,1-9,11-12H2,(H2,18,19,20)/t13-,14-/m0/s1
• InChIKey: KVWPLGGORHESGB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.167578
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.6732306
• LogD (pH = 7.4): 0.022465428
• Log P: 1.2130157
• 摩尔折射率: 99.7522 cm^3
• 极化性: 36.57443 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.18
• LOG S: -1.74
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3