2-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 388808
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H29NO4/c1-21(2)14-23(12-11-22(21,26)15-27-3)20(25)13-18-17(9-10-19(18)24)16-7-5-4-6-8-16/h4-8,26H,9-15H2,1-3H3/t22-/m1/s1
• InChIKey: ZXVGMBREBPSQEP-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 13.546666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8841616
• LogD (pH = 7.4): 1.8841622
• Log P: 1.8841625
• 摩尔折射率: 104.7725 cm^3
• 极化性: 40.759163 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.16
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5