(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 561480
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3onc(c3)CCC)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C19H29N5O2/c1-5-7-13-8-14(26-23-13)9-20-19(25)16-11-24(4)10-15(16)18-12(3)21-17(6-2)22-18/h8,15-16H,5-7,9-11H2,1-4H3,(H,20,25)(H,21,22)/t15-,16-/m0/s1
• InChIKey: IMOXUJBMANYYLI-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.537765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1069813
• LogD (pH = 7.4): -0.6855308
• Log P: 0.8177746
• 摩尔折射率: 101.1986 cm^3
• 极化性: 38.443134 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7