6-(4-methoxyphenyl)-9-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 377270
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2cnccc2)CC(=O)N(C2(C1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O4/c1-34-22-8-6-21(7-9-22)30-24(32)17-29(18-26(30)10-2-3-11-26)25(33)20-13-23(31)28(16-20)15-19-5-4-12-27-14-19/h4-9,12,14,20H,2-3,10-11,13,15-18H2,1H3
• InChIKey: XKUBIGSBNVFQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-9-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 6-(4-methoxyphenyl)-9-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one
• 别名: 6-(4-methoxyphenyl)-9-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-6,9-diazaspiro[4.5]decan-7-one

理论计算性质

JChem

• Acid pKa: 15.259939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8232802
• LogD (pH = 7.4): 0.89454496
• Log P: 0.8955546
• 摩尔折射率: 125.5866 cm^3
• 极化性: 48.76695 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -1.85
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4