N-[2-(benzyloxy)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 828221
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-22(25-14-6-11-23(18-25)12-15-27-16-13-23)24-20-9-4-5-10-21(20)28-17-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2,(H,24,26)
• InChIKey: KFGISOFZDXRKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[2-(benzyloxy)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.867271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6623878
• LogD (pH = 7.4): 3.662374
• Log P: 3.662388
• 摩尔折射率: 111.0279 cm^3
• 极化性: 42.418262 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4