N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide

• ChemBase编号: 828384
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2C[C@H](C1)CC2)CC(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H29N3O3/c1-13(2)8-19(24)22-17-7-5-15(10-18(17)26-3)21-20(25)12-23-11-14-4-6-16(23)9-14/h5,7,10,13-14,16H,4,6,8-9,11-12H2,1-3H3,(H,21,25)(H,22,24)/t14-,16-/m1/s1
• InChIKey: HOGCUNCUJFDPOY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide
• IUPAC传统名: N-(4-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide
• 别名: N-(4-{[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}-2-methoxyphenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.482616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37457156
• LogD (pH = 7.4): 2.032145
• Log P: 2.4161906
• 摩尔折射率: 104.0049 cm^3
• 极化性: 39.25173 Å^3
• 极化表面积: 70.67 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: 2.27
• LOG S: -3.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7