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

• ChemBase编号: 743666
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1cc(C#N)ccc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(c1)C#N)C
• InChI: InChI=1S/C18H27N3O2/c1-20(6-7-23-2)11-17-12-21(13-18(17)14-22)10-16-5-3-4-15(8-16)9-19/h3-5,8,17-18,22H,6-7,10-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: IFLKZPVVNIPEGA-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.138551
• LogD (pH = 7.4): -1.4551739
• Log P: 0.7780091
• 摩尔折射率: 93.2366 cm^3
• 极化性: 36.048615 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -0.34
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8