[(3R,4R)-1-(pyrimidin-2-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 412679
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(c2ncccn2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1ncccn1
• InChI: InChI=1S/C14H22N4O/c19-11-13-10-18(14-15-4-3-5-16-14)9-12(13)8-17-6-1-2-7-17/h3-5,12-13,19H,1-2,6-11H2/t12-,13-/m1/s1
• InChIKey: RHBGIDVDQUOPOF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(pyrimidin-2-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(pyrimidin-2-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0474808
• LogD (pH = 7.4): -1.6525087
• Log P: 0.2966087
• 摩尔折射率: 76.5087 cm^3
• 极化性: 28.7836 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.73
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4