(3S,4R)-3-acetamido-N-(2-phenylphenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 737735
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-15(2)19-13-25(14-21(19)23-16(3)26)22(27)24-20-12-8-7-11-18(20)17-9-5-4-6-10-17/h4-12,15,19,21H,13-14H2,1-3H3,(H,23,26)(H,24,27)/t19-,21+/m0/s1
• InChIKey: AEUHNBZAIPESHY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-N-(2-phenylphenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-4-isopropyl-N-(2-phenylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N-2-biphenylyl-4-isopropyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.773355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.152964
• LogD (pH = 7.4): 3.1529624
• Log P: 3.152964
• 摩尔折射率: 108.0535 cm^3
• 极化性: 42.52219 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4