2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase编号: 838728
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2nccc(C#N)c2)CC(C2(CC1)CCN(CC(=O)N)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC(=O)N)c1nccc(c1)C#N
• InChI: InChI=1S/C18H25N5O2/c19-10-14-1-5-21-17(9-14)23-8-4-18(15(11-23)13-24)2-6-22(7-3-18)12-16(20)25/h1,5,9,15,24H,2-4,6-8,11-13H2,(H2,20,25)
• InChIKey: DSKUESUSVWBXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC传统名: 2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• 别名: 2-[9-(4-cyanopyridin-2-yl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.336075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5326514
• LogD (pH = 7.4): -0.83112746
• Log P: -0.36440134
• 摩尔折射率: 96.2637 cm^3
• 极化性: 36.413345 Å^3
• 极化表面积: 106.48 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: -0.86
• LOG S: -2.54
• 极化表面积: 106.48 Å^2
• 可自由旋转的化学键: 4