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

• ChemBase编号: 726431
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(C#N)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccccc1C#N
• InChI: InChI=1S/C16H23N3O/c1-18(2)8-15-10-19(11-16(15)12-20)9-14-6-4-3-5-13(14)7-17/h3-6,15-16,20H,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: YCWWNXNRRFWDEH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.61993
• LogD (pH = 7.4): -1.4412154
• Log P: 0.82498467
• 摩尔折射率: 82.1931 cm^3
• 极化性: 31.681005 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.72
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5