methyl (1R,5S,6R)-6-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 575044
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1n(cnn1)C(C)C)C)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H25N5O2/c1-10(2)20-9-16-17-14(20)8-18(3)5-11-12-6-19(7-13(11)12)15(21)22-4/h9-13H,5-8H2,1-4H3/t11-,12-,13+
• InChIKey: BMTNFOXXEVEJRW-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.921686
• LogD (pH = 7.4): -0.53770125
• Log P: -0.38337883
• 摩尔折射率: 85.2657 cm^3
• 极化性: 32.125057 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -1.68
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6