(2S,4S)-4-amino-N,N-diethyl-1-(2-phenylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 537566
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1c1ccccc1)N)CC
• InChI: InChI=1S/C22H27N3O2/c1-3-24(4-2)22(27)20-14-17(23)15-25(20)21(26)19-13-9-8-12-18(19)16-10-6-5-7-11-16/h5-13,17,20H,3-4,14-15,23H2,1-2H3/t17-,20-/m0/s1
• InChIKey: NNKNNDOGIGSOPX-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(2-phenylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(2-phenylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(biphenyl-2-ylcarbonyl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.39396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8259934
• LogD (pH = 7.4): 0.3760727
• Log P: 2.1136467
• 摩尔折射率: 107.5251 cm^3
• 极化性: 42.71401 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.79
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5