{[(1R,5S,6S)-3-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 669596
• 分子式: C13H17ClN4O2S2
• 平均质量: 360.88268
• 单一同位素质量: 360.04814548
• SMILES: c1(S(=O)(=O)N2C[C@@H]3[C@@H]([C@H]3CN(C)C)C2)n2c(nc1Cl)scc2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1c(Cl)nc2n1ccs2)C
• InChI: InChI=1S/C13H17ClN4O2S2/c1-16(2)5-8-9-6-17(7-10(8)9)22(19,20)12-11(14)15-13-18(12)3-4-21-13/h3-4,8-10H,5-7H2,1-2H3/t8-,9-,10+
• InChIKey: KYEJTKHHMYBAOG-OWUUHHOZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7654858
• LogD (pH = 7.4): -1.4959977
• Log P: 0.6246358
• 摩尔折射率: 98.7912 cm^3
• 极化性: 34.179356 Å^3
• 极化表面积: 57.92 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.69
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3