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

• ChemBase编号: 480369
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(c2nc(ccc2C#N)C(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(ccc1C#N)C(C)C
• InChI: InChI=1S/C21H33N5O/c1-4-24-7-9-25(10-8-24)12-18-13-26(14-19(18)15-27)21-17(11-22)5-6-20(23-21)16(2)3/h5-6,16,18-19,27H,4,7-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: VCEFXYGSWBDWOU-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]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)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): -1.040348
• LogD (pH = 7.4): 0.6845231
• Log P: 1.9472367
• 摩尔折射率: 110.8272 cm^3
• 极化性: 42.163967 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.0
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6