methyl 5-{[(3S,5S)-5-(methoxycarbonyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 709527
• 分子式: C14H21N3O6S
• 平均质量: 359.39804
• 单一同位素质量: 359.11510641
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccc(n1C)C(=O)OC
• InChI: InChI=1S/C14H21N3O6S/c1-16-8-9(7-11(16)14(19)23-4)15-24(20,21)12-6-5-10(17(12)2)13(18)22-3/h5-6,9,11,15H,7-8H2,1-4H3/t9-,11-/m0/s1
• InChIKey: MTTBNXWQIVFHQO-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3S,5S)-5-(methoxycarbonyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 5-{[(3S,5S)-5-(methoxycarbonyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-1-methylpyrrole-2-carboxylate
• 别名: methyl 5-({[(3S,5S)-5-(methoxycarbonyl)-1-methylpyrrolidin-3-yl]amino}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.29008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21759088
• LogD (pH = 7.4): -0.08060042
• Log P: -0.07803804
• 摩尔折射率: 85.1089 cm^3
• 极化性: 34.13569 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.7
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6