[(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 466797
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-12-21(24-22(23-17)18-8-4-2-5-9-18)26-14-19(20(15-26)16-27)13-25-10-6-3-7-11-25/h2,4-5,8-9,12,19-20,27H,3,6-7,10-11,13-16H2,1H3/t19-,20-/m1/s1
• InChIKey: YQHOUMXURMMNCK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(6-methyl-2-phenylpyrimidin-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): -0.79645306
• LogD (pH = 7.4): 1.3558885
• Log P: 3.330048
• 摩尔折射率: 121.4798 cm^3
• 极化性: 42.674324 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: 2.54
• LOG S: -3.03
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5