1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 687367
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: N1(C(=O)CSc2n(ccn2)C)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CSc1nccn1C
• InChI: InChI=1S/C15H21N3OS/c1-11-3-4-12-8-18(9-13(12)7-11)14(19)10-20-15-16-5-6-17(15)2/h3,5-6,12-13H,4,7-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: VKNDMFZTDQTSPY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 18.73735
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4814353
• LogD (pH = 7.4): 1.6380582
• Log P: 1.6405721
• 摩尔折射率: 83.2721 cm^3
• 极化性: 31.737902 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3