1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 695946
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C12(N(CCCN(C(=O)Cc3onc(c3)C)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H28N4O2/c1-14-11-15(23-18-14)12-16(22)21-8-4-7-20(3)17(13-21)5-9-19(2)10-6-17/h11H,4-10,12-13H2,1-3H3
• InChIKey: CMYGVKYAYQJEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3,7-dimethyl-11-[(3-methylisoxazol-5-yl)acetyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.063867
• LogD (pH = 7.4): -2.4042962
• Log P: -0.47502553
• 摩尔折射率: 91.1484 cm^3
• 极化性: 34.822193 Å^3
• 极化表面积: 52.82 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: 0.99
• LOG S: -2.38
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 2