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

• ChemBase编号: 593024
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1cccc(n1)C#N
• InChI: InChI=1S/C18H27N5O/c1-2-21-6-8-22(9-7-21)11-15-12-23(13-16(15)14-24)18-5-3-4-17(10-19)20-18/h3-5,15-16,24H,2,6-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: BFOPEEVHOASGTO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile

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): -2.0512133
• LogD (pH = 7.4): -0.33630097
• Log P: 0.9581947
• 摩尔折射率: 96.6623 cm^3
• 极化性: 36.720024 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -0.41
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5