[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 681167
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2nccnc2C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nccnc1C
• InChI: InChI=1S/C17H28N4O2/c1-12-6-20(7-13(2)23-12)8-15-9-21(10-16(15)11-22)17-14(3)18-4-5-19-17/h4-5,12-13,15-16,22H,6-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
• InChIKey: ZKJAHTJEOMIAPL-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1929317
• LogD (pH = 7.4): -0.4728844
• Log P: 0.040667992
• 摩尔折射率: 90.8607 cm^3
• 极化性: 34.926395 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -0.77
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4