(2S,3S)-5-(2-{[(1-chloroethoxy)carbonyl](2H3)methylamino}ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

• ChemBase编号: 158998
• 分子式: C24H27ClN2O6S
• 平均质量: 506.99898
• 单一同位素质量: 506.12783527
• SMILES: c1(ccc(cc1)[C@H]1[C@H](C(=O)N(c2c(S1)cccc2)CCN(C(=O)OC(Cl)C)C)OC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CCN(C(=O)OC(Cl)C)C
• InChI: InChI=1S/C24H27ClN2O6S/c1-15(25)32-24(30)26(3)13-14-27-19-7-5-6-8-20(19)34-22(21(23(27)29)33-16(2)28)17-9-11-18(31-4)12-10-17/h5-12,15,21-22H,13-14H2,1-4H3/t15?,21-,22+/m1/s1
• InChIKey: OBZVVBABXUKRRL-LQJNRQTASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-5-(2-{[(1-chloroethoxy)carbonyl](^2H₃)methylamino}ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
• IUPAC传统名: (2S,3S)-5-(2-{[(1-chloroethoxy)carbonyl](^2H₃)methylamino}ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl acetate
• 别名: (2S,3S)-[2-[3-(Acetoxy)-3,4-dihydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2H)-yl]ethyl]methyl-d3-carbamic Acid 1-Chloroethyl Ester

登记号

• PubChem SID: 162253133
• PubChem CID: 71312769

理论计算性质

• Acid pKa: 12.860651
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.416727
• LogD (pH = 7.4): 3.4167256
• Log P: 3.4167273
• 摩尔折射率: 129.7428 cm^3
• 极化性: 50.78279 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - A165197

Intermediate in the production of labelled Diltiazem metabolites