4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 629926
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C12(N(CCN(C1)Cc1ncc(c(c1)O)OC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1cnc(cc1O)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H28N4O3/c1-20-7-6-18(5-4-17(20)24)13-22(9-8-21(18)2)12-14-10-15(23)16(25-3)11-19-14/h10-11H,4-9,12-13H2,1-3H3,(H,19,23)
• InChIKey: OGELGXUABYZPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.434303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3078346
• LogD (pH = 7.4): -1.588819
• Log P: -0.48695892
• 摩尔折射率: 96.0266 cm^3
• 极化性: 37.4643 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -2.1
• LOG S: -1.26
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3