methyl (2S,4R)-4-{[(2,5-dimethylphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 673194
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)Nc2c(ccc(c2)C)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C16H23N3O3/c1-10-5-6-11(2)13(7-10)18-16(21)17-12-8-14(15(20)22-4)19(3)9-12/h5-7,12,14H,8-9H2,1-4H3,(H2,17,18,21)/t12-,14+/m1/s1
• InChIKey: NHUIOWIXHIBFQD-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{[(2,5-dimethylphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{[(2,5-dimethylphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-({[(2,5-dimethylphenyl)amino]carbonyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.740711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3527349
• LogD (pH = 7.4): 1.9156394
• Log P: 1.9306096
• 摩尔折射率: 85.7615 cm^3
• 极化性: 32.497585 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.01
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4