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

• ChemBase编号: 710744
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1cccc(n1)C#N
• InChI: InChI=1S/C18H26N4O/c19-10-17-6-5-7-18(20-17)22-12-15(16(13-22)14-23)11-21-8-3-1-2-4-9-21/h5-7,15-16,23H,1-4,8-9,11-14H2/t15-,16-/m1/s1
• InChIKey: QMUGYTRBFMYDRK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3938373
• LogD (pH = 7.4): -0.3580958
• Log P: 2.049202
• 摩尔折射率: 92.6066 cm^3
• 极化性: 35.19293 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.97
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4