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

• ChemBase编号: 510789
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCC)CC2)CCc1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-2-20-17(23)14-21-12-9-19(10-13-21)15-22(18(24)25-19)11-8-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3,(H,20,23)
• InChIKey: KCJLZXYFVMOOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-ethyl-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide
• 别名: N-ethyl-2-[2-oxo-3-(2-phenylethyl)-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): -0.6223342
• LogD (pH = 7.4): 0.86745685
• Log P: 1.0800638
• 摩尔折射率: 96.1743 cm^3
• 极化性: 37.4518 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: 2.67
• LOG S: -4.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6