1-{4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 562501
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)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)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H21NO2/c1-12-3-4-16-10-19(11-17(16)9-12)18(21)15-7-5-14(6-8-15)13(2)20/h3,5-8,16-17H,4,9-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RAFHSPUQDPKUBI-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.865091
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2714798
• LogD (pH = 7.4): 2.2714798
• Log P: 2.2714798
• 摩尔折射率: 84.6152 cm^3
• 极化性: 31.768206 Å^3
• 极化表面积: 37.38 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: 2.61
• LOG S: -3.5
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2