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

• ChemBase编号: 349917
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(c2cc(ncn2)COC)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H30N4O3/c1-13-5-21(6-14(2)25-13)7-15-8-22(9-16(15)10-23)18-4-17(11-24-3)19-12-20-18/h4,12-16,23H,5-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: JJMQEJGNLVZPOD-QKPAOTATSA-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-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8724514
• LogD (pH = 7.4): -0.14061923
• Log P: 0.37838095
• 摩尔折射率: 98.2922 cm^3
• 极化性: 37.542553 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -0.15
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6