methyl (2S,4R)-4-[3-(1H-1,2,3-benzotriazol-1-yl)propanamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 824726
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1nc2c(n1CCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H21N5O3/c1-20-10-11(9-14(20)16(23)24-2)17-15(22)7-8-21-13-6-4-3-5-12(13)18-19-21/h3-6,11,14H,7-10H2,1-2H3,(H,17,22)/t11-,14+/m1/s1
• InChIKey: GYFDYQMKCHSYGG-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.377339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24275805
• LogD (pH = 7.4): 0.3432497
• Log P: 0.3593678
• 摩尔折射率: 97.9617 cm^3
• 极化性: 34.968056 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6