methyl (2S,4R)-1-methyl-4-(1-methyl-1H-1,2,3-benzotriazole-5-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 703775
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1nc2c(n1C)ccc(C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)c2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H19N5O3/c1-19-8-10(7-13(19)15(22)23-3)16-14(21)9-4-5-12-11(6-9)17-18-20(12)2/h4-6,10,13H,7-8H2,1-3H3,(H,16,21)/t10-,13+/m1/s1
• InChIKey: XSRXYPCKXFYRPV-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(1-methyl-1H-1,2,3-benzotriazole-5-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(1-methyl-1,2,3-benzotriazole-5-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.616058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12785904
• LogD (pH = 7.4): 0.29280478
• Log P: 0.30195463
• 摩尔折射率: 94.4339 cm^3
• 极化性: 32.8436 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.99
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4