6-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxamide

• ChemBase编号: 383797
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(N2CCC3(C(CN(CC3)CCO)CO)CC2)cccc1C(=O)N
• Canonical SMILES: OCCN1CCC2(C(C1)CO)CCN(CC2)c1cccc(n1)C(=O)N
• InChI: InChI=1S/C18H28N4O3/c19-17(25)15-2-1-3-16(20-15)22-8-5-18(6-9-22)4-7-21(10-11-23)12-14(18)13-24/h1-3,14,23-24H,4-13H2,(H2,19,25)
• InChIKey: LQXAPVBHRYOZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 6-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxamide
• 别名: 6-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.201015
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6204093
• LogD (pH = 7.4): -2.110158
• Log P: -0.34514964
• 摩尔折射率: 97.634 cm^3
• 极化性: 36.840393 Å^3
• 极化表面积: 102.92 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: 5
• 质子供体: 3
• Log P: -0.03
• LOG S: -3.02
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 5