8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 609430
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C/C(=C\CC(C)C)/c1ccccc1)CC2
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C22H30N2O3/c1-16(2)8-9-18(17-6-4-3-5-7-17)15-24-12-10-22(11-13-24)19(21(26)27)14-20(25)23-22/h3-7,9,16,19H,8,10-15H2,1-2H3,(H,23,25)(H,26,27)/b18-9+
• InChIKey: HNVMXXSHXCRJQQ-GIJQJNRQSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7764282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17258789
• LogD (pH = 7.4): -0.19486654
• Log P: -0.16881678
• 摩尔折射率: 106.6483 cm^3
• 极化性: 41.410694 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6