(1R,5S,6R)-3-[(4-methoxy-3-methylphenyl)methyl]-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 472585
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1c[nH]nc1)CN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H26N4O2/c1-13-7-14(3-4-18(13)26-2)10-24-11-16-17(12-24)19(16)20(25)21-6-5-15-8-22-23-9-15/h3-4,7-9,16-17,19H,5-6,10-12H2,1-2H3,(H,21,25)(H,22,23)/t16-,17+,19+
• InChIKey: KISOBNCSYVCDCH-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(4-methoxy-3-methylphenyl)methyl]-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(4-methoxy-3-methylphenyl)methyl]-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-(4-methoxy-3-methylbenzyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5928555
• LogD (pH = 7.4): 0.102889
• Log P: 1.4546375
• 摩尔折射率: 102.1999 cm^3
• 极化性: 38.86052 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.56
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7