6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 615519
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)C)CC(C2(CC1)CCN(c1ncc(C(=O)N)cc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)c1ccc(cn1)C(=O)N)C(=O)C
• InChI: InChI=1S/C18H26N4O3/c1-13(24)22-9-6-18(15(11-22)12-23)4-7-21(8-5-18)16-3-2-14(10-20-16)17(19)25/h2-3,10,15,23H,4-9,11-12H2,1H3,(H2,19,25)
• InChIKey: NQIVGOKFXMGLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-3-carboxamide
• 别名: 6-[9-acetyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.133465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9059122
• LogD (pH = 7.4): -0.81530035
• Log P: -0.8140036
• 摩尔折射率: 95.9849 cm^3
• 极化性: 35.91306 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.8
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3