(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(3-methoxyphenyl)methyl]-3-methylpentanamide

• ChemBase编号: 214764
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2cc(OC)ccc2)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@H](C(CC)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C27H33N3O4S/c1-6-16(2)21(23(31)28-15-17-10-9-11-18(14-17)34-5)29-24(32)22-27(3,4)35-26-20-13-8-7-12-19(20)25(33)30(22)26/h7-14,16,21-22,26H,6,15H2,1-5H3,(H,28,31)(H,29,32)/t16?,21-,22+,26?/m0/s1
• InChIKey: PRSHHZQEAOIMQF-QQYLNNHWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(3-methoxyphenyl)methyl]-3-methylpentanamide
• IUPAC传统名: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(3-methoxyphenyl)methyl]-3-methylpentanamide

登记号

• PubChem SID: 164270674
• PubChem CID: 16405442

理论计算性质

• Acid pKa: 12.205683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6956718
• LogD (pH = 7.4): 3.6956658
• Log P: 3.695672
• 摩尔折射率: 137.1399 cm^3
• 极化性: 53.241753 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds