(2S,4S)-1-cyclopentyl-4-[2-(2,5-dimethylphenyl)acetamido]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 526801
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(ccc(c1)C)C)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H33N3O2/c1-4-23-22(27)20-13-18(14-25(20)19-7-5-6-8-19)24-21(26)12-17-11-15(2)9-10-16(17)3/h9-11,18-20H,4-8,12-14H2,1-3H3,(H,23,27)(H,24,26)/t18-,20-/m0/s1
• InChIKey: DPCXRWLRFOUFMX-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-4-[2-(2,5-dimethylphenyl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-4-[2-(2,5-dimethylphenyl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-4-{[(2,5-dimethylphenyl)acetyl]amino}-N-ethyl-L-prolinamide

理论计算性质

JChem

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.361841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50043625
• LogD (pH = 7.4): 2.2446597
• Log P: 2.8395996
• 摩尔折射率: 108.4632 cm^3
• 极化性: 42.122753 Å^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.86