(2S,4R)-N,N-diethyl-1-methyl-4-(1-phenylcyclopentaneamido)pyrrolidine-2-carboxamide

• ChemBase编号: 380538
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@@H]1(N(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)C1(CCCC1)c1ccccc1)CC
• InChI: InChI=1S/C22H33N3O2/c1-4-25(5-2)20(26)19-15-18(16-24(19)3)23-21(27)22(13-9-10-14-22)17-11-7-6-8-12-17/h6-8,11-12,18-19H,4-5,9-10,13-16H2,1-3H3,(H,23,27)/t18-,19+/m1/s1
• InChIKey: BSKLNMYYVNRVCE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-(1-phenylcyclopentaneamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-(1-phenylcyclopentaneamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-{[(1-phenylcyclopentyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.706622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0753659
• LogD (pH = 7.4): 2.423766
• Log P: 2.562951
• 摩尔折射率: 108.0882 cm^3
• 极化性: 42.277596 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6