(3R,4S)-4-[4-(4-cyclopentylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 817324
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17-13-24-12-16(17)21-8-3-9-22(11-10-21)18-19-7-6-15(20-18)14-4-1-2-5-14/h6-7,14,16-17,23H,1-5,8-13H2/t16-,17-/m0/s1
• InChIKey: GUWBBMPCCMZGRQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(4-cyclopentylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(4-cyclopentylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(4-cyclopentylpyrimidin-2-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37729016
• LogD (pH = 7.4): 1.3130615
• Log P: 1.7548801
• 摩尔折射率: 93.9123 cm^3
• 极化性: 36.041294 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: 3.31
• LOG S: -3.44
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3