3-(4-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 317849
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H32N2O3/c1-17-10-23(11-18(2)27-17)13-21-14-24(15-22(21)16-26)12-20-7-5-19(6-8-20)4-3-9-25/h5-8,17-18,21-22,25-26H,9-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
• InChIKey: ZRIWAYBARGPGJY-GMQQQROESA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[(3S*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.096768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2528167
• LogD (pH = 7.4): -0.7081195
• Log P: 1.2900323
• 摩尔折射率: 106.8314 cm^3
• 极化性: 42.208996 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.11
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7