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

• ChemBase编号: 833345
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCC(Cn3nccc3)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C17H26N4O2/c1-23-17(22)20-11-15-14(16(15)12-20)10-19-7-3-13(4-8-19)9-21-6-2-5-18-21/h2,5-6,13-16H,3-4,7-12H2,1H3/t14-,15-,16+
• InChIKey: JUCQPZLLTJIOKX-PHZGNYQRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8269396
• LogD (pH = 7.4): -1.6984466
• Log P: 0.5991875
• 摩尔折射率: 99.3334 cm^3
• 极化性: 34.09318 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.11
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5