3-[5-(hydroxymethyl)furan-2-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 644259
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C16H23N3O4/c1-18-8-2-7-17-15(22)16(18)5-9-19(10-6-16)14(21)13-4-3-12(11-20)23-13/h3-4,20H,2,5-11H2,1H3,(H,17,22)
• InChIKey: PHDHHFSJNDUIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(hydroxymethyl)furan-2-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[5-(hydroxymethyl)furan-2-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[5-(hydroxymethyl)-2-furoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.275622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5943377
• LogD (pH = 7.4): -1.9095795
• Log P: -1.4777589
• 摩尔折射率: 85.2049 cm^3
• 极化性: 32.259544 Å^3
• 极化表面积: 86.02 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: 2
• Log P: -1.3
• LOG S: -1.74
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 2