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

• ChemBase编号: 532258
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)CN1CCOCC1
• InChI: InChI=1S/C19H32N6O/c1-23-18(13-25-6-8-26-9-7-25)21-22-19(23)14-2-4-24(5-3-14)12-17-15-10-20-11-16(15)17/h14-17,20H,2-13H2,1H3/t15-,16+,17+
• InChIKey: FHRYRZLHIASOCL-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-methyl-5-(morpholin-4-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-methyl-5-(morpholin-4-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-methyl-5-(morpholin-4-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): -7.6938963
• LogD (pH = 7.4): -6.227427
• Log P: -0.9948051
• 摩尔折射率: 104.1503 cm^3
• 极化性: 39.7689 Å^3
• 极化表面积: 58.45 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: -0.07
• LOG S: -0.76
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 5