1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(3,5-dimethylphenyl)propan-1-one

• ChemBase编号: 646672
• 分子式: C19H25NO
• 平均质量: 283.4079
• 单一同位素质量: 283.19361443
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H25NO/c1-14-9-15(2)11-16(10-14)7-8-19(21)20-12-17-5-3-4-6-18(17)13-20/h3-4,9-11,17-18H,5-8,12-13H2,1-2H3/t17-,18+
• InChIKey: RTWOSITWCZVFCG-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(3,5-dimethylphenyl)propan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(3,5-dimethylphenyl)propan-1-one
• 别名: (3aR*,7aS*)-2-[3-(3,5-dimethylphenyl)propanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9220479
• LogD (pH = 7.4): 3.9220479
• Log P: 3.9220479
• 摩尔折射率: 88.6652 cm^3
• 极化性: 33.64609 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.23
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3