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

• ChemBase编号: 458750
• 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(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H31N5O2/c1-4-19-17-5-6-20-18(21-17)23-10-15(16(11-23)12-24)9-22-7-13(2)25-14(3)8-22/h5-6,13-16,24H,4,7-12H2,1-3H3,(H,19,20,21)/t13-,14+,15-,16-/m1/s1
• InChIKey: JRYRVFLVAQFBMH-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-(ethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(ethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(ethylamino)pyrimidin-2-yl]pyrrolidin-3-yl}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): -2.29195
• LogD (pH = 7.4): 0.33754748
• Log P: 0.9295044
• 摩尔折射率: 102.1357 cm^3
• 极化性: 37.985924 Å^3
• 极化表面积: 73.75 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.47
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6