(3aR,7aS)-5-methyl-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 460475
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(sc(nc1C)C(C)C)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)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H24N2OS/c1-10(2)16-18-12(4)15(21-16)17(20)19-8-13-6-5-11(3)7-14(13)9-19/h5,10,13-14H,6-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: ZXJLRAZACCJHSP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0029664
• LogD (pH = 7.4): 3.003021
• Log P: 3.0030217
• 摩尔折射率: 87.4385 cm^3
• 极化性: 33.032223 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.94
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2