[(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 615914
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H27N5O2/c26-15-18-14-25(13-17(18)12-24-5-7-27-8-6-24)11-16-9-22-20(23-10-16)19-3-1-2-4-21-19/h1-4,9-10,17-18,26H,5-8,11-15H2/t17-,18-/m1/s1
• InChIKey: VTSFLAGTNFERFH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4375913
• LogD (pH = 7.4): -1.0852685
• Log P: 0.2979637
• 摩尔折射率: 115.0925 cm^3
• 极化性: 41.087776 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.67
• LOG S: -0.31
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6