methyl (2S,4R)-4-[3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 729073
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N4O3/c1-11-5-6-14-18(12(11)2)22-16(21-14)7-8-17(24)20-13-9-15(19(25)26-4)23(3)10-13/h5-6,13,15H,7-10H2,1-4H3,(H,20,24)(H,21,22)/t13-,15+/m1/s1
• InChIKey: RJYLDDRGDUXCFC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)propanamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[3-(6,7-dimethyl-1H-benzimidazol-2-yl)propanoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.4147005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1677774
• LogD (pH = 7.4): 1.4137334
• Log P: 1.4536878
• 摩尔折射率: 98.2885 cm^3
• 极化性: 39.354393 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6