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

• ChemBase编号: 854128
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H]1NCCC1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@H]1CCCN1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-29-21-10-9-16(15-6-3-2-4-7-15)12-19(21)26-17-13-20(23(26)28)25(14-17)22(27)18-8-5-11-24-18/h2-4,6-7,9-10,12,17-18,20,24H,5,8,11,13-14H2,1H3/t17-,18+,20-/m0/s1
• InChIKey: IZOCREZZJBDQOH-NSHGMRRFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3767296
• LogD (pH = 7.4): -0.29028958
• Log P: 1.7978067
• 摩尔折射率: 109.1 cm^3
• 极化性: 43.951107 Å^3
• 极化表面积: 61.88 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: 2.09
• LOG S: -3.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4