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

• ChemBase编号: 619490
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c1(n(c(nn1)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C19H28N8/c1-2-14(1)27-18(10-26-12-21-11-22-26)23-24-19(27)13-3-5-25(6-4-13)9-17-15-7-20-8-16(15)17/h11-17,20H,1-10H2/t15-,16+,17+
• InChIKey: WQNOBWIOMXONDC-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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): -7.4176044
• LogD (pH = 7.4): -6.032209
• Log P: -0.78632337
• 摩尔折射率: 116.4344 cm^3
• 极化性: 39.320354 Å^3
• 极化表面积: 76.69 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: 1
• Log P: -0.96
• LOG S: -1.37
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6