(1R,5S,6R)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 322377
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncc(nc1)C)CN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCc1cnc(cn1)C)O
• InChI: InChI=1S/C20H24N4O3/c1-12-6-22-14(7-21-12)8-23-20(26)19-16-10-24(11-17(16)19)9-13-5-15(27-2)3-4-18(13)25/h3-7,16-17,19,25H,8-11H2,1-2H3,(H,23,26)/t16-,17+,19+
• InChIKey: TYOUMGZUOJLQJZ-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-(2-hydroxy-5-methoxybenzyl)-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.567848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3893929
• LogD (pH = 7.4): -1.8242217
• Log P: -0.83767307
• 摩尔折射率: 100.4527 cm^3
• 极化性: 39.032627 Å^3
• 极化表面积: 87.58 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: 2
• Log P: -0.89
• LOG S: -1.86
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6