(1S,4S)-5-(1-aminocyclopropanecarbonyl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 712422
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)C1(CC1)N
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C1(N)CC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-19-8-7-15(14-5-3-2-4-6-14)11-17(19)25-16-12-18(20(25)26)24(13-16)21(27)22(23)9-10-22/h2-8,11,16,18H,9-10,12-13,23H2,1H3/t16-,18-/m0/s1
• InChIKey: WNKUDVJCURPSJW-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(1-aminocyclopropanecarbonyl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(1-aminocyclopropanecarbonyl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(1-aminocyclopropyl)carbonyl]-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.116486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9232678
• LogD (pH = 7.4): 0.77120095
• Log P: 1.4411843
• 摩尔折射率: 104.2901 cm^3
• 极化性: 42.10767 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4