dimethyl({[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl})amine

• ChemBase编号: 502138
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1n(c2c(c1)cc(C[C@H]1O[C@@H](CN(C)C)CC1)cc2)C
• Canonical SMILES: CN(C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cnn2C)C
• InChI: InChI=1S/C16H23N3O/c1-18(2)11-15-6-5-14(20-15)9-12-4-7-16-13(8-12)10-17-19(16)3/h4,7-8,10,14-15H,5-6,9,11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: TVJXKWNAZKWBGC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl})amine
• IUPAC传统名: dimethyl({[(2R,5S)-5-[(1-methylindazol-5-yl)methyl]oxolan-2-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(2R*,5S*)-5-[(1-methyl-1H-indazol-5-yl)methyl]tetrahydrofuran-2-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95910144
• LogD (pH = 7.4): 0.7161627
• Log P: 2.128398
• 摩尔折射率: 92.5117 cm^3
• 极化性: 32.569756 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.74
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4