4-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 508949
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C16H21N3O2/c1-18(2)8-14-9-19(10-15(14)11-20)16(21)13-5-3-12(7-17)4-6-13/h3-6,14-15,20H,8-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: IQOZVRNZSJLKHH-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1118627
• LogD (pH = 7.4): -1.6291237
• Log P: 0.1815803
• 摩尔折射率: 82.5222 cm^3
• 极化性: 31.141499 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.06
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4