7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 540152
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C12(C(=O)NC(=O)C1)CN(CCC1=C(CCCC1(C)C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H28N2O2/c1-13-5-4-7-17(2,3)14(13)6-9-20-10-8-18(12-20)11-15(21)19-16(18)22/h4-12H2,1-3H3,(H,19,21,22)
• InChIKey: MRJQANGSDZBLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.673893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5199816
• LogD (pH = 7.4): -0.9437526
• Log P: 1.0038893
• 摩尔折射率: 87.7055 cm^3
• 极化性: 34.26067 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3