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

• ChemBase编号: 776033
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2nc(ccc2C#N)C(C)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)18-6-5-15(9-20)19(21-18)23-11-16(17(12-23)13-24)10-22-7-3-4-8-22/h5-6,14,16-17,24H,3-4,7-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QUXBUNWMKWMVIQ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2144142
• LogD (pH = 7.4): 0.13518289
• Log P: 2.1491065
• 摩尔折射率: 97.5695 cm^3
• 极化性: 36.95267 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.41
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5