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

• ChemBase编号: 603815
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[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)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H34N4O2/c1-4-26-21-8-6-5-7-20(21)23-22(26)14-25-12-18(19(13-25)15-27)11-24-9-16(2)28-17(3)10-24/h5-8,16-19,27H,4,9-15H2,1-3H3/t16-,17+,18-,19-/m1/s1
• InChIKey: GKRWIABMGRKFIU-FCGDIQPGSA-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-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2559242
• LogD (pH = 7.4): 0.28119317
• Log P: 1.5234467
• 摩尔折射率: 112.2664 cm^3
• 极化性: 45.107018 Å^3
• 极化表面积: 53.76 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: 2.31
• LOG S: -2.98
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6