1,9-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 542475
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)Cc2onc(c2)C)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C17H26N4O3/c1-13-10-14(24-18-13)11-16(23)21-9-8-20(3)17(12-21)5-4-15(22)19(2)7-6-17/h10H,4-9,11-12H2,1-3H3
• InChIKey: PNVKJVLBAUXBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(3-methyl-5-isoxazolyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1577454
• LogD (pH = 7.4): -1.4503825
• Log P: -0.9695228
• 摩尔折射率: 90.5531 cm^3
• 极化性: 34.544163 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.96
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2