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

• ChemBase编号: 575622
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1coc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C22H32N2O4/c1-15-7-16(2)22-17(14-28-20(22)8-15)9-21(26)24-11-18(19(12-24)13-25)10-23(3)5-6-27-4/h7-8,14,18-19,25H,5-6,9-13H2,1-4H3/t18-,19-/m1/s1
• InChIKey: RCEKRKDJCPHTJX-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7235901
• LogD (pH = 7.4): -0.10207069
• Log P: 1.4446402
• 摩尔折射率: 110.819 cm^3
• 极化性: 43.642883 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 0.95
• LOG S: -2.84
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8