(3aR,7aS)-2-[4-methoxy-3-(morpholin-4-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 536138
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H26N2O3/c1-24-19-7-6-15(12-18(19)21-8-10-25-11-9-21)20(23)22-13-16-4-2-3-5-17(16)14-22/h2-3,6-7,12,16-17H,4-5,8-11,13-14H2,1H3/t16-,17+
• InChIKey: WWCKIXODPQICHJ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[4-methoxy-3-(morpholin-4-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[4-methoxy-3-(morpholin-4-yl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[4-methoxy-3-(4-morpholinyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.202343
• LogD (pH = 7.4): 2.2023432
• Log P: 2.2023432
• 摩尔折射率: 99.8967 cm^3
• 极化性: 37.183296 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3