2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 601269
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C16H21N3O/c17-9-13-5-1-2-6-14(13)10-18-11-15(16(20)12-18)19-7-3-4-8-19/h1-2,5-6,15-16,20H,3-4,7-8,10-12H2/t15-,16-/m0/s1
• InChIKey: XFINLRFYZGKWHL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 2-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.185032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8515147
• LogD (pH = 7.4): -0.35660377
• Log P: 1.4530879
• 摩尔折射率: 79.5461 cm^3
• 极化性: 30.947657 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.76
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3