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

• ChemBase编号: 670951
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncc(nc1)C)CN(C2)Cc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H26N4O2/c1-13-7-24-17(8-23-13)9-25-22(27)21-18-11-26(12-19(18)21)10-15-3-4-20-16(6-15)5-14(2)28-20/h3-4,6-8,14,18-19,21H,5,9-12H2,1-2H3,(H,25,27)/t14?,18-,19+,21+
• InChIKey: FUXSIRHOKLLXCM-UKTPLFRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3939407
• LogD (pH = 7.4): -0.669951
• Log P: 0.5823317
• 摩尔折射率: 106.2002 cm^3
• 极化性: 41.292324 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5