2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 658941
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)CNS(=O)(=O)c1sccc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C14H21N3O3S2/c1-16(2)7-10-11-8-17(9-12(10)11)13(18)6-15-22(19,20)14-4-3-5-21-14/h3-5,10-12,15H,6-9H2,1-2H3/t10-,11-,12+
• InChIKey: PLHBMFCVTRLFEW-CNDDSTCGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-(2-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-2-oxoethyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.702264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6329803
• LogD (pH = 7.4): -2.3071606
• Log P: -1.1813033
• 摩尔折射率: 85.2866 cm^3
• 极化性: 34.060143 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5