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

• ChemBase编号: 545963
• 分子式: C20H35N7
• 平均质量: 373.5388
• 单一同位素质量: 373.29539416
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H35N7/c1-24-7-9-27(10-8-24)14-19-22-23-20(25(19)2)15-3-5-26(6-4-15)13-18-16-11-21-12-17(16)18/h15-18,21H,3-14H2,1-2H3/t16-,17+,18+
• InChIKey: WVLUQTPHCCRTOT-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[(4-{4-methyl-5-[(4-methylpiperazin-1-yl)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-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-[(4-{4-methyl-5-[(4-methylpiperazin-1-yl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -9.869533
• LogD (pH = 7.4): -6.734889
• Log P: -0.9291851
• 摩尔折射率: 111.1259 cm^3
• 极化性: 42.442318 Å^3
• 极化表面积: 52.46 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -0.62
• 极化表面积: 52.46 Å^2
• 可自由旋转的化学键: 5