1-[(1R,5S,6R)-6-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenoxyethan-1-one

• ChemBase编号: 349490
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1c(nns1)C)C)CN(C2)C(=O)COc1ccccc1
• Canonical SMILES: CN(Cc1snnc1C)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-13-18(26-21-20-13)11-22(2)8-15-16-9-23(10-17(15)16)19(24)12-25-14-6-4-3-5-7-14/h3-7,15-17H,8-12H2,1-2H3/t15-,16-,17+
• InChIKey: FDLWCGYEBOQQDR-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenoxyethanone
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-{[(1R*,5S*,6r)-3-(phenoxyacetyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.58119
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8151528
• LogD (pH = 7.4): 0.892909
• Log P: 1.375477
• 摩尔折射率: 101.7157 cm^3
• 极化性: 38.998272 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7