1,9-dimethyl-4-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 791934
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(C(=O)C2ON=C(C2)C(C)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C17H30N4O2/c1-13(2)14-11-15(23-18-14)16(22)21-10-9-20(4)17(12-21)5-7-19(3)8-6-17/h13,15H,5-12H2,1-4H3
• InChIKey: BGLYQKQGTABKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 15.357424
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9938762
• LogD (pH = 7.4): -0.79020935
• Log P: 0.8036277
• 摩尔折射率: 90.6768 cm^3
• 极化性: 35.539272 Å^3
• 极化表面积: 48.38 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: 2.09
• LOG S: -3.34
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 2