5-[(3aS,4S,6aR)-1-[bis(4-methoxyphenyl)(phenyl)methyl]-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase编号: 153912
• 分子式: C31H34N2O5S
• 平均质量: 546.67706
• 单一同位素质量: 546.2188432
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)N1[C@H]2CS[C@H]([C@H]2NC1=O)CCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(N1C(=O)N[C@H]2[C@@H]1CS[C@H]2CCCCC(=O)O)(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C31H34N2O5S/c1-37-24-16-12-22(13-17-24)31(21-8-4-3-5-9-21,23-14-18-25(38-2)19-15-23)33-26-20-39-27(29(26)32-30(33)36)10-6-7-11-28(34)35/h3-5,8-9,12-19,26-27,29H,6-7,10-11,20H2,1-2H3,(H,32,36)(H,34,35)/t26-,27-,29-/m0/s1
• InChIKey: RMWVJZXKPGLZEJ-YCVJPRETSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-1-[bis(4-methoxyphenyl)(phenyl)methyl]-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC传统名: 5-[(3aS,4S,6aR)-1-[bis(4-methoxyphenyl)(phenyl)methyl]-2-oxo-tetrahydro-3H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• 别名: D-生物素 4,4′-二甲氧基三苯甲酯; DMT-生物素; 1-N-(4,4′-二甲氧基三苯甲基)-D-(+)-生物素; D-Biotin 4,4′-dimethoxytrityl ester; DMT-Biotin; 1-N-(4,4′-Dimethoxytrityl)-D-(+)-biotin

登记号

• MDL号: MFCD08704503
• Beilstein号: 7673243
• PubChem SID: 162248051
• PubChem CID: 11592031

理论计算性质

• Acid pKa: 4.2692676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1313496
• LogD (pH = 7.4): 2.3995593
• Log P: 5.384712
• 摩尔折射率: 152.9242 cm^3
• 极化性: 59.25631 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Faceshields, Gloves, Goggles

产品相关信息

• 纯度: >95%; 98% (HPLC)
• 其他组分: ≤3% Pyridine as stabilizer
• Empirical Formula (Hill Notation): C31H34N2O5S