[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 762516
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H33N3O2/c1-4-17-5-6-20(21-7-17)13-23-11-18(19(12-23)14-24)10-22-8-15(2)25-16(3)9-22/h5-7,15-16,18-19,24H,4,8-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: QLRJXUMBWWIOJD-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.304162
• LogD (pH = 7.4): 0.2044275
• Log P: 1.4053276
• 摩尔折射率: 101.3467 cm^3
• 极化性: 39.88162 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 0.8
• LOG S: -0.11
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6