3-ethyl-8-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 541965
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3ncn(c3cc1)CCO)CC2)CC
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC2(CC1)OC(=O)N(C2)CC
• InChI: InChI=1S/C19H24N4O4/c1-2-21-12-19(27-18(21)26)5-7-22(8-6-19)17(25)14-3-4-16-15(11-14)20-13-23(16)9-10-24/h3-4,11,13,24H,2,5-10,12H2,1H3
• InChIKey: KIIHTJIHXMBMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008459478
• LogD (pH = 7.4): 0.07221897
• Log P: 0.07311381
• 摩尔折射率: 99.0444 cm^3
• 极化性: 38.745605 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.23
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4