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

• ChemBase编号: 480288
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-4-22-10-6-17(13-18(22)25)20(27)23-11-7-21(8-12-23)14-19(26)24(15-21)9-5-16(2)3/h5-6,10,13H,4,7-9,11-12,14-15H2,1-3H3
• InChIKey: IJXLJFRPWLOYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-ethyl-2-oxopyridine-4-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-2-(3-methyl-2-buten-1-yl)-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): 0.47402868
• LogD (pH = 7.4): 0.47403005
• Log P: 0.47403008
• 摩尔折射率: 106.9847 cm^3
• 极化性: 40.130047 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: 1.28
• LOG S: -3.0
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4