3-{[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 768883
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cc(C#N)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(c1)C#N)C
• InChI: InChI=1S/C17H25N3O/c1-3-19(2)10-16-11-20(12-17(16)13-21)9-15-6-4-5-14(7-15)8-18/h4-7,16-17,21H,3,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: PQBRBVBXKCPCPA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8703072
• LogD (pH = 7.4): -1.4888383
• Log P: 1.1817926
• 摩尔折射率: 86.9417 cm^3
• 极化性: 33.525303 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.28
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6