1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 568701
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c12c(c(co1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C)c(cc(c2C)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1coc2c1c(C)cc(c2C)C)C
• InChI: InChI=1S/C22H32N2O4/c1-14-7-15(2)21-17(13-28-22(21)16(14)3)8-20(27)24-10-18(19(11-24)12-26)9-23(4)5-6-25/h7,13,18-19,25-26H,5-6,8-12H2,1-4H3/t18-,19-/m1/s1
• InChIKey: YHQMYVZXOIGDOF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8846234
• LogD (pH = 7.4): -0.28995195
• Log P: 1.3149351
• 摩尔折射率: 111.109 cm^3
• 极化性: 43.492863 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.6
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7