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

• ChemBase编号: 367508
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)Cn1cncc1
• InChI: InChI=1S/C18H27N7/c1-23-17(11-25-7-4-19-12-25)21-22-18(23)13-2-5-24(6-3-13)10-16-14-8-20-9-15(14)16/h4,7,12-16,20H,2-3,5-6,8-11H2,1H3/t14-,15+,16+
• InChIKey: JVFWRQLXAMHIKT-ZSHCYNCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -8.046477
• LogD (pH = 7.4): -6.205128
• Log P: -0.8880223
• 摩尔折射率: 98.9972 cm^3
• 极化性: 37.24274 Å^3
• 极化表面积: 63.8 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: -0.28
• LOG S: -1.75
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5