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

• ChemBase编号: 645989
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(c(nn2)CN(CCO)C)C)CC1
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C18H30N6O2/c1-22(7-8-25)11-15-20-21-17(23(15)2)12-3-5-24(6-4-12)18(26)16-13-9-19-10-14(13)16/h12-14,16,19,25H,3-11H2,1-2H3/t13-,14+,16+
• InChIKey: HHNGJHUCXYRJPI-FOLVSLTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593023
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.354211
• LogD (pH = 7.4): -5.345922
• Log P: -2.2402935
• 摩尔折射率: 101.0965 cm^3
• 极化性: 38.367966 Å^3
• 极化表面积: 86.52 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: 6
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.32
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6