4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 603406
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: c1(nc(on1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCO)c1occc1
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H27N5O4/c1-22-8-9-23(13-16-20-18(21-28-16)15-3-2-12-27-15)14-19(22)5-4-17(26)24(7-6-19)10-11-25/h2-3,12,25H,4-11,13-14H2,1H3
• InChIKey: DFNLJURBXQYBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8497272
• LogD (pH = 7.4): -1.0578648
• Log P: -0.12774725
• 摩尔折射率: 114.299 cm^3
• 极化性: 40.014038 Å^3
• 极化表面积: 99.08 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: 8
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.43
• 极化表面积: 99.08 Å^2
• 可自由旋转的化学键: 5