4-[6-(hydroxymethyl)pyridine-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 475817
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H26N4O3/c1-20-9-8-18(7-6-16(20)24)13-22(11-10-21(18)2)17(25)15-5-3-4-14(12-23)19-15/h3-5,23H,6-13H2,1-2H3
• InChIKey: GOLDIGZENFTXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(hydroxymethyl)pyridine-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[6-(hydroxymethyl)pyridine-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.140598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9050891
• LogD (pH = 7.4): -1.2552993
• Log P: -0.88330483
• 摩尔折射率: 94.3555 cm^3
• 极化性: 36.289112 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.88
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2