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

• ChemBase编号: 338848
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1n(c2c(c1)cc(C[C@H]1O[C@@H](CN(CC)C)CC1)cc2)C
• Canonical SMILES: CCN(C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cnn2C)C
• InChI: InChI=1S/C17H25N3O/c1-4-19(2)12-16-7-6-15(21-16)10-13-5-8-17-14(9-13)11-18-20(17)3/h5,8-9,11,15-16H,4,6-7,10,12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DDQMJBFJMLOXRP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75165135
• LogD (pH = 7.4): 0.8051996
• Log P: 2.485206
• 摩尔折射率: 97.2603 cm^3
• 极化性: 34.415813 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5