[(3R,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 324755
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-3-4-19(16(2)23-15)20-5-6-22-21(24-20)26-12-17(18(13-26)14-27)11-25-7-9-28-10-8-25/h3-6,17-18,27H,7-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DADUBYPYHJJMHZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3006545
• LogD (pH = 7.4): 0.57613516
• Log P: 0.75045437
• 摩尔折射率: 109.8325 cm^3
• 极化性: 43.05603 Å^3
• 极化表面积: 74.61 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: 1
• Log P: 1.17
• LOG S: -1.99
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5