(3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 211776
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N2[C@H](CO)CCC2)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C21H27N3O4S/c1-12(18(27)23-10-6-7-13(23)11-25)22-17(26)16-21(2,3)29-20-15-9-5-4-8-14(15)19(28)24(16)20/h4-5,8-9,12-13,16,20,25H,6-7,10-11H2,1-3H3,(H,22,26)/t12-,13-,16+,20?/m0/s1
• InChIKey: OGKLVJMNCMVUAQ-IOKWJMSRSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164267686
• PubChem CID: 16404066

理论计算性质

• Acid pKa: 12.23585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7959447
• LogD (pH = 7.4): 0.79593915
• Log P: 0.7959448
• 摩尔折射率: 110.8677 cm^3
• 极化性: 42.906555 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 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