2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 407801
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1onc(c1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)Cc1onc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-15-9-17(28-23-15)10-19(27)24-7-2-5-20(12-24)6-3-18(26)25(13-20)8-4-16-11-21-14-22-16/h9,11,14H,2-8,10,12-13H2,1H3,(H,21,22)
• InChIKey: RXHPLDQZPGEZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(3-methylisoxazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1567667
• LogD (pH = 7.4): -0.41974708
• Log P: -0.36774117
• 摩尔折射率: 103.6449 cm^3
• 极化性: 39.436474 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.23
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 5