{[(1R,5S,6S)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 712175
• 分子式: C17H23ClN4
• 平均质量: 318.84432
• 单一同位素质量: 318.16112444
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C17H23ClN4/c1-20(2)7-11-12-8-22(9-13(11)12)10-15-17-14(18)5-4-6-16(17)21(3)19-15/h4-6,11-13H,7-10H2,1-3H3/t11-,12-,13+
• InChIKey: YABFELVLEWYMLP-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-[(4-chloro-1-methylindazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: ({(1R*,5S*,6r)-3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6577282
• LogD (pH = 7.4): -0.9290955
• Log P: 1.9113864
• 摩尔折射率: 102.3225 cm^3
• 极化性: 36.455963 Å^3
• 极化表面积: 24.3 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: 1.96
• LOG S: -2.19
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4