dimethyl({[(1R,5S,6S)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 525482
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1nc(oc1C)c1sccc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1nc(oc1C)c1cccs1)C
• InChI: InChI=1S/C17H23N3OS/c1-11-15(18-17(21-11)16-5-4-6-22-16)10-20-8-13-12(7-19(2)3)14(13)9-20/h4-6,12-14H,7-10H2,1-3H3/t12-,13-,14+
• InChIKey: SGKSSSWOTMKDFU-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-((1R*,5S*,6r)-3-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-azabicyclo[3.1.0]hex-6-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9402828
• LogD (pH = 7.4): -1.1634414
• Log P: 1.8039747
• 摩尔折射率: 100.1372 cm^3
• 极化性: 35.187977 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 1.86
• LOG S: -2.1
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5