6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 448770
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(c2nc(c(c(c2)C)C#N)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C20H31N5O/c1-15-9-20(22-16(2)19(15)10-21)25-12-17(18(13-25)14-26)11-24-6-4-5-23(3)7-8-24/h9,17-18,26H,4-8,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: KJRUWMHLWFYQQE-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7661273
• LogD (pH = 7.4): -1.2178965
• Log P: 0.9202877
• 摩尔折射率: 106.7838 cm^3
• 极化性: 40.244034 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.98
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4