3-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 427601
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-20(2)9-14-15-10-21(11-16(14)15)25(23,24)13-5-3-4-12(8-13)17(22)19-7-6-18/h3-5,8,14-16H,6-7,9-11H2,1-2H3,(H,19,22)/t14-,15-,16+
• InChIKey: DGQJVOYVLOFLSF-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl]-N-(2-fluoroethyl)benzamide
• 别名: 3-({(1R*,5S*,6r*)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}sulfonyl)-N-(2-fluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.975895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.223697
• LogD (pH = 7.4): -1.9542087
• Log P: 0.16642414
• 摩尔折射率: 94.7927 cm^3
• 极化性: 36.685493 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6