methyl (1R,5S,6S)-6-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 818705
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(N1CCN(C[C@@H]2[C@@H]3[C@H]2CN(C3)C(=O)OC)CC1)N(C)C
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H26N4O4S/c1-15(2)23(20,21)18-6-4-16(5-7-18)8-11-12-9-17(10-13(11)12)14(19)22-3/h11-13H,4-10H2,1-3H3/t11-,12-,13+
• InChIKey: GKLKBZZDBPNZLP-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6S)-6-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6S)-6-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-({4-[(dimethylamino)sulfonyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9947605
• LogD (pH = 7.4): -1.6691803
• Log P: -1.5388054
• 摩尔折射率: 86.5814 cm^3
• 极化性: 34.687878 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.89
• LOG S: -0.41
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3