2-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 368810
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H28N4O/c1-4-19-22-14(2)20(23-19)17-12-24(3)13-18(17)21(26)25-10-9-15-7-5-6-8-16(15)11-25/h5-8,17-18H,4,9-13H2,1-3H3,(H,22,23)/t17-,18-/m0/s1
• InChIKey: DQVVNZSQGBMYMU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

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): -2.51478
• LogD (pH = 7.4): -0.123655185
• Log P: 1.5203179
• 摩尔折射率: 104.266 cm^3
• 极化性: 39.954124 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: 1.72
• LOG S: -3.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3