2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 661176
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2nc(c(cc2C#N)C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)c(cc1C#N)C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-7-15(8-19)18(20-14(13)2)22-10-16(17(11-22)12-23)9-21(3)5-6-24-4/h7,16-17,23H,5-6,9-12H2,1-4H3/t16-,17-/m1/s1
• InChIKey: KQCDMMSPUXNLDN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2636473
• LogD (pH = 7.4): -0.6769196
• Log P: 0.9662329
• 摩尔折射率: 96.9118 cm^3
• 极化性: 36.459286 Å^3
• 极化表面积: 72.62 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: -0.13
• LOG S: -0.77
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7