N-cyclopropyl-2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

• ChemBase编号: 511666
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CC(=O)NC1CC1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CC(=O)NC1CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-29-21-10-7-16(15-5-3-2-4-6-15)11-19(21)26-18-12-20(23(26)28)25(13-18)14-22(27)24-17-8-9-17/h2-7,10-11,17-18,20H,8-9,12-14H2,1H3,(H,24,27)/t18-,20-/m0/s1
• InChIKey: PYTANPFUXFJUOS-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
• 别名: N-cyclopropyl-2-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.9729595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7098756
• LogD (pH = 7.4): 1.8036526
• Log P: 1.8049893
• 摩尔折射率: 109.4229 cm^3
• 极化性: 43.95111 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6