(3R,4S)-4-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 624935
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(cc(N2CCCCC2)ncn1)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c24-16-13-25-12-15(16)21-7-4-8-23(10-9-21)18-11-17(19-14-20-18)22-5-2-1-3-6-22/h11,14-16,24H,1-10,12-13H2/t15-,16-/m0/s1
• InChIKey: YYJVNSLPZLTKGT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(6-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.7443285
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5440855
• LogD (pH = 7.4): 0.8929627
• Log P: 1.4231154
• 摩尔折射率: 99.9712 cm^3
• 极化性: 37.258556 Å^3
• 极化表面积: 64.96 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: 1.75
• LOG S: -2.22
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 3