[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](2-methoxyethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 416616
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C[C@H]1[C@H]2[C@@H]1CNC2)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H28N4O/c1-11-15(12(2)19(3)18-11)9-20(5-6-21-4)10-16-13-7-17-8-14(13)16/h13-14,16-17H,5-10H2,1-4H3/t13-,14+,16+
• InChIKey: KGOAHRBHZQVIKQ-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](2-methoxyethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](2-methoxyethyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-methoxy-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.197855
• LogD (pH = 7.4): -4.3941646
• Log P: 0.107899986
• 摩尔折射率: 97.2022 cm^3
• 极化性: 33.119865 Å^3
• 极化表面积: 42.32 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -0.15
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7