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

• ChemBase编号: 675185
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(CN3C[C@H]([C@H](C3)CO)CN3C[C@@H](O[C@@H](C3)C)C)cccc1non2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1cccc2c1non2
• InChI: InChI=1S/C19H28N4O3/c1-13-6-22(7-14(2)25-13)9-16-10-23(11-17(16)12-24)8-15-4-3-5-18-19(15)21-26-20-18/h3-5,13-14,16-17,24H,6-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: KPPFXIPNVDDWBR-YALNPMBYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.561451
• LogD (pH = 7.4): -1.0476592
• Log P: 0.9335607
• 摩尔折射率: 100.4604 cm^3
• 极化性: 39.81516 Å^3
• 极化表面积: 74.86 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: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.48
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5