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

• ChemBase编号: 385375
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(c2nc(ccc2C#N)C(C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(ccc1C#N)C(C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)18-6-5-15(9-20)19(21-18)23-11-16(17(12-23)13-24)10-22(3)7-8-25-4/h5-6,14,16-17,24H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: LKDYHLNFVLYSBV-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]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)-6-isopropylnicotinonitrile

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): -1.5247717
• LogD (pH = 7.4): 0.053293347
• Log P: 1.6963336
• 摩尔折射率: 101.072 cm^3
• 极化性: 38.37504 Å^3
• 极化表面积: 72.62 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: 0.29
• LOG S: -1.23
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8