(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide

• ChemBase编号: 1776
• 分子式: C39H48N4O5
• 平均质量: 652.82222
• 单一同位素质量: 652.36247066
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2ccccc12)Cc1cc2c(o1)cccc2
• Canonical SMILES: O[C@@H](C[C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30-,33-,34+,36+/m0/s1
• InChIKey: AOMZDQMIOCTPQP-ADGPBILTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide
• IUPAC传统名: (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide
• 别名: L-756,423

登记号

• PubChem SID: 160965232; 46508445
• PubChem CID: 46936285

理论计算性质

JChem

• Acid pKa: 13.190971
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.7554417
• LogD (pH = 7.4): 3.502039
• Log P: 4.1067276
• 摩尔折射率: 186.7696 cm^3
• 极化性: 74.13733 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.3
• LOG S: -4.32
• 溶解度: 3.09e-02 g/l

详细说明

DrugBank - DB02009

Drug information: experimental