3-(3,5,5-trimethylcyclohex-2-en-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 790689
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)C1C=C(CC(C1)(C)C)C
• Canonical SMILES: CC1=CC(CC(C1)(C)C)N1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H25N3O2/c1-11-8-12(10-15(2,3)9-11)19-13(20)16(18-14(19)21)4-6-17-7-5-16/h8,12,17H,4-7,9-10H2,1-3H3,(H,18,21)
• InChIKey: VAYFLSXOWXFMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5,5-trimethylcyclohex-2-en-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(3,5,5-trimethylcyclohex-2-en-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3,5,5-trimethyl-2-cyclohexen-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.825141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1502967
• LogD (pH = 7.4): -1.4530075
• Log P: 0.9539652
• 摩尔折射率: 81.4215 cm^3
• 极化性: 31.720192 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1