2-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 600161
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-22(2)11-16-12-23(13-17(16)14-24)21(26)10-19-18(8-9-20(19)25)15-6-4-3-5-7-15/h3-7,16-17,24H,8-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HDNMTQXSIUQWEQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 15.409826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1193092
• LogD (pH = 7.4): -0.3714964
• Log P: 0.77188045
• 摩尔折射率: 103.2266 cm^3
• 极化性: 39.750164 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.09
• LOG S: -2.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6