5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 516103
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C16H17N3O2S/c1-10-2-3-11-8-18(9-12(11)6-10)15(21)13-7-14(20)17-16-19(13)4-5-22-16/h2,4-5,7,11-12H,3,6,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: HZCNXTRUPGYLKD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2951399
• LogD (pH = 7.4): 1.2951406
• Log P: 1.2951406
• 摩尔折射率: 88.2168 cm^3
• 极化性: 32.811085 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.86
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 1