(3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 683710
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4O2/c22-16-12-21(11-15(16)20-7-9-23-10-8-20)17-18-6-5-14(19-17)13-3-1-2-4-13/h5-6,13,15-16,22H,1-4,7-12H2/t15-,16-/m0/s1
• InChIKey: GVCWDBFBEPUODJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-cyclopentyl-2-pyrimidinyl)-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91017014
• LogD (pH = 7.4): 1.6679277
• Log P: 1.6949203
• 摩尔折射率: 89.0469 cm^3
• 极化性: 34.20332 Å^3
• 极化表面积: 61.72 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: 1.31
• LOG S: -1.63
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3