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

• ChemBase编号: 740362
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(CC(=O)NCC)CC2
• Canonical SMILES: CCNC(=O)CN1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C
• InChI: InChI=1S/C20H29N3O3/c1-3-21-18(24)14-22-11-9-20(10-12-22)15-23(19(25)26-20)13-16(2)17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,21,24)
• InChIKey: BPNGOQBQJXAABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-ethyl-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide
• 别名: N-ethyl-2-[2-oxo-3-(2-phenylpropyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25736135
• LogD (pH = 7.4): 1.2324296
• Log P: 1.4450366
• 摩尔折射率: 100.6459 cm^3
• 极化性: 39.29066 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6