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

• ChemBase编号: 363696
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(cc(n1)C)NC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C18H31N5O2/c1-12-5-17(19-4)21-18(20-12)23-9-15(16(10-23)11-24)8-22-6-13(2)25-14(3)7-22/h5,13-16,24H,6-11H2,1-4H3,(H,19,20,21)/t13-,14+,15-,16-/m1/s1
• InChIKey: XIZWEAMDVCYAKT-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-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2538524
• LogD (pH = 7.4): -0.2953811
• Log P: 0.70406663
• 摩尔折射率: 101.9786 cm^3
• 极化性: 37.90927 Å^3
• 极化表面积: 73.75 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.41
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 5