(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 338886
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1([C@@H]2[C@@H](C(=O)NCCc3c[nH]c4c3cccc4)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C22H29N5O/c1-4-20-25-14(2)21(26-20)17-12-27(3)13-18(17)22(28)23-10-9-15-11-24-19-8-6-5-7-16(15)19/h5-8,11,17-18,24H,4,9-10,12-13H2,1-3H3,(H,23,28)(H,25,26)/t17-,18-/m0/s1
• InChIKey: LWOPIWNBAOMAJS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634798
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.3530936
• LogD (pH = 7.4): 0.029140884
• Log P: 1.6441766
• 摩尔折射率: 111.9012 cm^3
• 极化性: 44.063515 Å^3
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.95
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 6