5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 840805
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c[nH]c(=O)c(c1C)C#N
• InChI: InChI=1S/C19H26N4O3/c1-13-16(7-20)18(25)21-8-17(13)19(26)23-10-14(15(11-23)12-24)9-22-5-3-2-4-6-22/h8,14-15,24H,2-6,9-12H2,1H3,(H,21,25)/t14-,15-/m1/s1
• InChIKey: QXFNRGRZSCUCKS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0034423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6897936
• LogD (pH = 7.4): -2.3912785
• Log P: -2.269944
• 摩尔折射率: 99.0085 cm^3
• 极化性: 37.490444 Å^3
• 极化表面积: 96.67 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: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.55
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 4