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

• ChemBase编号: 679726
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(CCC(=O)NC(C)C)CC2)CCc1ccccc1
• Canonical SMILES: CC(NC(=O)CCN1CCC2(CC1)CN(C(=O)O2)CCc1ccccc1)C
• InChI: InChI=1S/C21H31N3O3/c1-17(2)22-19(25)9-12-23-14-10-21(11-15-23)16-24(20(26)27-21)13-8-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3,(H,22,25)
• InChIKey: AJJJJPRNWVUNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propanamide
• 别名: N-isopropyl-3-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.59751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3195182
• LogD (pH = 7.4): 0.37335113
• Log P: 1.7336516
• 摩尔折射率: 105.2925 cm^3
• 极化性: 41.13101 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7