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

• ChemBase编号: 522714
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C18H25N3O3/c1-20(7-8-24-2)10-16-11-21(12-17(16)13-22)18(23)15-5-3-14(9-19)4-6-15/h3-6,16-17,22H,7-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JKXBPNFARMRTTF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0336213
• LogD (pH = 7.4): -1.4120985
• Log P: 0.1346048
• 摩尔折射率: 93.5657 cm^3
• 极化性: 35.524574 Å^3
• 极化表面积: 76.8 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: 1
• Log P: -1.78
• LOG S: -1.67
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7