benzyl N-[(2S,4S)-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methyl-1-oxo-1-(pyridin-2-ylsulfanyl)hexan-2-yl]carbamate

• ChemBase编号: 173002
• 分子式: C32H40N2O6S
• 平均质量: 580.7348
• 单一同位素质量: 580.26070801
• SMILES: c1(c(ccc(c1)C[C@H](C(C)C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Sc1ncccc1)OC)OCCCOC
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H](C(=O)Sc1ccccn1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H40N2O6S/c1-23(2)26(19-25-14-15-28(38-4)29(20-25)39-18-10-17-37-3)21-27(31(35)41-30-13-8-9-16-33-30)34-32(36)40-22-24-11-6-5-7-12-24/h5-9,11-16,20,23,26-27H,10,17-19,21-22H2,1-4H3,(H,34,36)/t26-,27-/m0/s1
• InChIKey: OPZXILOSFGIXFZ-SVBPBHIXSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(2S,4S)-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methyl-1-oxo-1-(pyridin-2-ylsulfanyl)hexan-2-yl]carbamate
• IUPAC传统名: benzyl N-[(2S,4S)-4-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-5-methyl-1-oxo-1-(pyridin-2-ylsulfanyl)hexan-2-yl]carbamate
• 别名: (αS,γS)-4-Methoxy-3-(3-methoxypropoxy)-γ-(1-methylethyl)-α-[[(phenylmethoxy)carbonyl]amino]benzenepentanethioic Acid S-2-Pyridinyl Ester

登记号

• PubChem SID: 164228912
• PubChem CID: 71750096

理论计算性质

• Acid pKa: 13.106457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.473965
• LogD (pH = 7.4): 6.500454
• Log P: 6.500804
• 摩尔折射率: 161.6784 cm^3
• 极化性: 63.2632 Å^3
• 极化表面积: 95.98 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M263150

Intermediate in the preparation of Aliskiren.