9-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 667539
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)ON=C(C1)C
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H28N4O3/c1-16-14-18(28-23-16)20(27)24-12-7-21(8-13-24)6-2-19(26)25(15-21)11-5-17-3-9-22-10-4-17/h3-4,9-10,18H,2,5-8,11-15H2,1H3
• InChIKey: LSZSIXRWUCHMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.400558
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3123076
• LogD (pH = 7.4): 0.44050357
• Log P: 0.44241643
• 摩尔折射率: 104.4574 cm^3
• 极化性: 40.566658 Å^3
• 极化表面积: 75.1 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.78
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4