2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 524931
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2c(ccnc2)C)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C21H26N4O3/c1-14-4-7-22-11-17(14)20(27)24-8-5-21(6-9-24)10-19(26)25(13-21)12-18-15(2)23-28-16(18)3/h4,7,11H,5-6,8-10,12-13H2,1-3H3
• InChIKey: YORRTRNJYUZRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(4-methyl-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38036025
• LogD (pH = 7.4): 0.4262857
• Log P: 0.4269119
• 摩尔折射率: 106.171 cm^3
• 极化性: 39.493427 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.41
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3