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

• ChemBase编号: 716599
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CC1=C(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C22H30N2O4/c1-23(9-10-25)12-17-13-24(14-18(17)15-26)22(28)11-20-19(7-8-21(20)27)16-5-3-2-4-6-16/h2-6,17-18,25-26H,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XWSTZLFXHJTPHT-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.191116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.639724
• LogD (pH = 7.4): -0.86819917
• Log P: 0.08177844
• 摩尔折射率: 109.5189 cm^3
• 极化性: 42.215 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.62
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8