4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1-[4-(propan-2-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 548674
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CC(C(=O)N2CCC3(OCCC3)CC2)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(CN1c1ccc(cc1)C(C)C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C22H30N2O3/c1-16(2)17-4-6-19(7-5-17)24-15-18(14-20(24)25)21(26)23-11-9-22(10-12-23)8-3-13-27-22/h4-7,16,18H,3,8-15H2,1-2H3
• InChIKey: GWGUTBYJKZUFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1-[4-(propan-2-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-(4-isopropylphenyl)-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrrolidin-2-one
• 别名: 1-(4-isopropylphenyl)-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 极化性: 40.626644 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.267014
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.856848
• LogD (pH = 7.4): 1.8568481
• Log P: 1.8568481
• 摩尔折射率: 104.7306 cm^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.21