N-ethyl-2-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide

• ChemBase编号: 828479
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCC)CC2)CCOc1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1
• InChI: InChI=1S/C19H27N3O4/c1-2-20-17(23)14-21-10-8-19(9-11-21)15-22(18(24)26-19)12-13-25-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3,(H,20,23)
• InChIKey: IREJONXSYJWCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-ethyl-2-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide
• 别名: N-ethyl-2-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.415996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9914189
• LogD (pH = 7.4): 0.49837214
• Log P: 0.71097916
• 摩尔折射率: 97.3589 cm^3
• 极化性: 38.147655 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.88
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7