(3S,4S)-4-(piperidin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 494445
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)C(C)C)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)17-18-8-14(9-19-17)10-20-11-15(16(22)12-20)21-6-4-3-5-7-21/h8-9,13,15-16,22H,3-7,10-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: XRDNEZUDMVLXSR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(piperidin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5483494
• LogD (pH = 7.4): 0.12841272
• Log P: 1.7244654
• 摩尔折射率: 88.9156 cm^3
• 极化性: 34.612972 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 0.12
• LOG S: -0.52
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4