3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 351497
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(F)cc(c1)C#N)C
• InChI: InChI=1S/C18H24FN3O3/c1-21(3-4-25-2)9-15-10-22(11-16(15)12-23)18(24)14-5-13(8-20)6-17(19)7-14/h5-7,15-16,23H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: UUIJWHIADBLUKN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)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): -2.8909194
• LogD (pH = 7.4): -1.2693965
• Log P: 0.27730674
• 摩尔折射率: 93.7821 cm^3
• 极化性: 35.233 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: -1.8
• LOG S: -1.78
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7