1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 495599
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c1-14-10-19(23)17-8-4-5-9-18(17)22(14)13-20(24)21-11-15-6-2-3-7-16(15)12-21/h2-5,8-10,15-16H,6-7,11-13H2,1H3/t15-,16+
• InChIKey: OHMUPADUIYAJHJ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-2-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.978338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3055596
• LogD (pH = 7.4): 2.3055608
• Log P: 2.3055608
• 摩尔折射率: 97.7734 cm^3
• 极化性: 35.83535 Å^3
• 极化表面积: 40.62 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: 3.18
• LOG S: -4.27
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2