(3aR,7aS)-2-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 402635
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C)C
• InChI: InChI=1S/C20H30N4O/c1-4-18-21-13(2)19(22-18)16-11-23(3)12-17(16)20(25)24-9-14-7-5-6-8-15(14)10-24/h5-6,14-17H,4,7-12H2,1-3H3,(H,21,22)/t14-,15+,16-,17-/m0/s1
• InChIKey: PFSSDYWAZVGKPQ-YVSFHVDLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0737698
• LogD (pH = 7.4): -0.6785616
• Log P: 0.9551892
• 摩尔折射率: 101.3444 cm^3
• 极化性: 38.600163 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.54
• LOG S: -3.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3