(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 314193
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1(C(=O)[C@H]2N(C(=O)Cc3cn(cc3)C)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)Cc1ccn(c1)C)c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-26-11-10-17(15-26)12-24(29)27-16-20-14-22(27)25(30)28(20)21-13-19(8-9-23(21)31-2)18-6-4-3-5-7-18/h3-11,13,15,20,22H,12,14,16H2,1-2H3/t20-,22-/m0/s1
• InChIKey: CBBLALLWQPDHKG-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(1-methylpyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.118383
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8095024
• LogD (pH = 7.4): 2.8095024
• Log P: 2.8095024
• 摩尔折射率: 118.0568 cm^3
• 极化性: 46.691273 Å^3
• 极化表面积: 54.78 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.15
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4