2-benzyl-8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 687635
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(=O)n(cc1)CC)CC2)Cc1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-2-24-11-8-19(14-20(24)27)22(29)25-12-9-23(10-13-25)15-21(28)26(17-23)16-18-6-4-3-5-7-18/h3-8,11,14H,2,9-10,12-13,15-17H2,1H3
• InChIKey: VHPQCGQNHAXVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-(1-ethyl-2-oxopyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8372559
• LogD (pH = 7.4): 0.8372571
• Log P: 0.8372571
• 摩尔折射率: 112.4791 cm^3
• 极化性: 42.59208 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.95
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4