[(5-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 771943
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H30N6O/c1-4-24-15(11-22(2)3)20-21-17(24)12-5-7-23(8-6-12)18(25)16-13-9-19-10-14(13)16/h12-14,16,19H,4-11H2,1-3H3/t13-,14+,16+
• InChIKey: PQYKZIUAZVSEST-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4673753
• LogD (pH = 7.4): -4.3156466
• Log P: -1.1933835
• 摩尔折射率: 99.5528 cm^3
• 极化性: 37.72735 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.74
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5