6-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 543317
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)[C@@H](CC1CCCCC1)CO
• Canonical SMILES: OC[C@@H](n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)CC1CCCCC1
• InChI: InChI=1S/C18H21N3O3/c19-10-13-9-15-16(20-17(13)23)6-7-21(18(15)24)14(11-22)8-12-4-2-1-3-5-12/h6-7,9,12,14,22H,1-5,8,11H2,(H,20,23)/t14-/m0/s1
• InChIKey: YWONGQGLCJJHRP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(1S)-2-cyclohexyl-1-(hydroxymethyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87105155
• LogD (pH = 7.4): 0.85754466
• Log P: 0.87122726
• 摩尔折射率: 91.0488 cm^3
• 极化性: 33.88028 Å^3
• 极化表面积: 93.43 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: 2
• Log P: 0.67
• LOG S: -2.42
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4