3-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 537963
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1)C#N)CC
• InChI: InChI=1S/C18H25N3O3/c1-2-20(6-7-22)10-16-11-21(12-17(16)13-23)18(24)15-5-3-4-14(8-15)9-19/h3-5,8,16-17,22-23H,2,6-7,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: XPHCQOHPYRPCRF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4682157
• LogD (pH = 7.4): -2.0236032
• Log P: -0.15171376
• 摩尔折射率: 93.5631 cm^3
• 极化性: 35.45299 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.47
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 7