1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 775626
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCC3(CC2)OCCCC3O)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H26N2O4/c23-17-6-3-13-26-20(17)8-11-21(12-9-20)19(25)15-4-1-5-16(14-15)22-10-2-7-18(22)24/h1,4-5,14,17,23H,2-3,6-13H2
• InChIKey: NZPYBIJEUGCSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-{3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26043484
• LogD (pH = 7.4): 0.26043487
• Log P: 0.260435
• 摩尔折射率: 97.6726 cm^3
• 极化性: 37.451187 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.03
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2