benzyl N-[(1S,3S)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate

• ChemBase编号: 173005
• 分子式: C30H41NO7
• 平均质量: 527.64904
• 单一同位素质量: 527.28830266
• SMILES: C1(=O)CC[C@H](O1)[C@@H](NC(=O)OCc1ccccc1)C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(C)C
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@@H]1CCC(=O)O1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H41NO7/c1-21(2)24(17-23-11-12-27(35-4)28(18-23)36-16-8-15-34-3)19-25(26-13-14-29(32)38-26)31-30(33)37-20-22-9-6-5-7-10-22/h5-7,9-12,18,21,24-26H,8,13-17,19-20H2,1-4H3,(H,31,33)/t24-,25-,26-/m0/s1
• InChIKey: XSZQHOSGQQHQRK-GSDHBNRESA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S,3S)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
• IUPAC传统名: benzyl N-[(1S,3S)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
• 别名: [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S)-tetrahydro-5-oxo-2-furanyl]pentyl]carbamic Acid Benzyl Ester

登记号

• CAS号: 900811-45-2
• PubChem SID: 164228915
• PubChem CID: 11591804

理论计算性质

• Acid pKa: 13.941113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.2532325
• LogD (pH = 7.4): 5.2532325
• Log P: 5.2532325
• 摩尔折射率: 144.3814 cm^3
• 极化性: 56.984055 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Semi-Solid

详细说明

Toronto Research Chemicals - M263175

Intermediate in the preparation of Aliskiren.