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

• ChemBase编号: 557817
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1ON=C(C1)CC)CC2)Cc1ncccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H28N4O3/c1-2-16-13-18(28-23-16)20(27)24-11-8-21(9-12-24)7-6-19(26)25(15-21)14-17-5-3-4-10-22-17/h3-5,10,18H,2,6-9,11-15H2,1H3
• InChIKey: XKLUJDFJMPOLCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39183
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90546
• LogD (pH = 7.4): 0.93537426
• Log P: 0.93576294
• 摩尔折射率: 103.8071 cm^3
• 极化性: 40.56576 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: 1.25
• LOG S: -1.77
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4