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

• ChemBase编号: 817907
• 分子式: C21H36N6
• 平均质量: 372.55074
• 单一同位素质量: 372.30014518
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)CN1CCCCCC1
• InChI: InChI=1S/C21H36N6/c1-25-20(15-26-8-4-2-3-5-9-26)23-24-21(25)16-6-10-27(11-7-16)14-19-17-12-22-13-18(17)19/h16-19,22H,2-15H2,1H3/t17-,18+,19+
• InChIKey: ZDUVXPRADCZKHV-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[5-(azepan-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-(azepan-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-(azepan-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): -8.009268
• LogD (pH = 7.4): -5.0171146
• Log P: 0.51863015
• 摩尔折射率: 111.8188 cm^3
• 极化性: 42.758545 Å^3
• 极化表面积: 49.22 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: 1.82
• LOG S: -2.46
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5