9-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335713
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)oc(cc1)CN(C)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc(o2)CN(C)C)CCC1=O
• InChI: InChI=1S/C19H29N3O4/c1-20(2)13-15-3-4-16(26-15)18(25)21-9-7-19(8-10-21)6-5-17(24)22(14-19)11-12-23/h3-4,23H,5-14H2,1-2H3
• InChIKey: GDUZTNSRUGQPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{5-[(dimethylamino)methyl]-2-furoyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6651435
• LogD (pH = 7.4): -1.0033978
• Log P: -0.6126759
• 摩尔折射率: 99.1953 cm^3
• 极化性: 37.754597 Å^3
• 极化表面积: 77.23 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: 1
• Log P: -0.26
• LOG S: -2.94
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5