2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 313587
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(c2nc(c(cc2C#N)C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nc(C)c(cc1C#N)C
• InChI: InChI=1S/C20H31N5O/c1-4-23-5-7-24(8-6-23)11-18-12-25(13-19(18)14-26)20-17(10-21)9-15(2)16(3)22-20/h9,18-19,26H,4-8,11-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: ASTOTVZSNSZROX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)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): -1.7833025
• LogD (pH = 7.4): -0.053519864
• Log P: 1.2171359
• 摩尔折射率: 106.667 cm^3
• 极化性: 40.245083 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: 0.56
• LOG S: -1.54
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5