2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 558468
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C23H32N2O3/c1-16-8-17(2)23-18(15-28-21(23)9-16)10-22(27)25-12-19(20(13-25)14-26)11-24-6-4-3-5-7-24/h8-9,15,19-20,26H,3-7,10-14H2,1-2H3/t19-,20-/m1/s1
• InChIKey: VGMNGPPGHQYPJP-WOJBJXKFSA-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-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99083126
• LogD (pH = 7.4): 0.42306933
• Log P: 2.341982
• 摩尔折射率: 111.9175 cm^3
• 极化性: 44.069893 Å^3
• 极化表面积: 56.92 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: 3.03
• LOG S: -4.59
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5