[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 707599
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H28N4O/c23-12-16-11-22(10-15(16)9-21-6-2-1-3-7-21)18-8-17(14-4-5-14)19-13-20-18/h8,13-16,23H,1-7,9-12H2/t15-,16-/m1/s1
• InChIKey: PFCGXCZHFFXVBS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(6-cyclopropylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0428324
• LogD (pH = 7.4): -0.36647448
• Log P: 1.5680152
• 摩尔折射率: 93.4679 cm^3
• 极化性: 35.33564 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.59
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5