(2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 547533
• 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](NC(=O)c2ccc(cc2)C)C1)CC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-23-22(27)20-13-19(15-25(20)14-17-7-5-4-6-8-17)24-21(26)18-11-9-16(2)10-12-18/h9-12,17,19-20H,3-8,13-15H2,1-2H3,(H,23,27)(H,24,26)/t19-,20-/m0/s1
• InChIKey: JOATWCNIBIQHFM-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclohexylmethyl)-N-ethyl-4-[(4-methylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.121711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6563957
• LogD (pH = 7.4): 2.418382
• Log P: 3.1055942
• 摩尔折射率: 108.7024 cm^3
• 极化性: 41.98332 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6