7-cyclopentyl-2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 343838
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-16-12-15(13-18(25)22-16)19(26)23-11-9-21(14-23)8-5-10-24(20(21)27)17-6-3-4-7-17/h12-13,17H,2-11,14H2,1H3,(H,22,25)
• InChIKey: ODYXZUFOPRFLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1235266
• LogD (pH = 7.4): 1.1234198
• Log P: 1.1235313
• 摩尔折射率: 105.0293 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3