2-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 330268
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C21H28N4O3/c1-15-10-20(23-21(22-15)18-4-2-3-5-19(18)27)25-12-16(17(13-25)14-26)11-24-6-8-28-9-7-24/h2-5,10,16-17,26-27H,6-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: FYHNEGYHBCFFSB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.5712705
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.01810936
• LogD (pH = 7.4): 1.4009963
• Log P: 1.3682381
• 摩尔折射率: 120.3932 cm^3
• 极化性: 42.116512 Å^3
• 极化表面积: 81.95 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: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.4
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5