2-(2-hydroxyethyl)-9-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 576038
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1=C(CC(O1)CN1CCC2(CN(C(=O)CC2)CCO)CC1)c1ccccc1
• Canonical SMILES: OCCN1CC2(CCN(CC2)CC2ON=C(C2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C21H29N3O3/c25-13-12-24-16-21(7-6-20(24)26)8-10-23(11-9-21)15-18-14-19(22-27-18)17-4-2-1-3-5-17/h1-5,18,25H,6-16H2
• InChIKey: FJMBGAUAEFMICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7954265
• LogD (pH = 7.4): -0.052213732
• Log P: 1.1295285
• 摩尔折射率: 104.0488 cm^3
• 极化性: 40.529102 Å^3
• 极化表面积: 65.37 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: 1.34
• LOG S: -3.05
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5