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

• ChemBase编号: 849481
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-8-22(9-16(2)25-15)11-19-12-23(13-20(19)14-24)10-18-5-3-17(7-21)4-6-18/h3-6,15-16,19-20,24H,8-14H2,1-2H3/t15-,16+,19-,20-/m1/s1
• InChIKey: YHGREGZYNMMWOF-WOUAJJJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9742334
• LogD (pH = 7.4): -0.32969797
• Log P: 1.4396342
• 摩尔折射率: 100.1052 cm^3
• 极化性: 39.00357 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.59
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5