(2S,4S)-N-ethyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 705134
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(c(cc1)OC)C)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H31N3O2/c1-6-20-19(23)17-10-16(12-22(17)13(2)3)21-11-15-7-8-18(24-5)14(4)9-15/h7-9,13,16-17,21H,6,10-12H2,1-5H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: RSTAXXOGPRFLIR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-isopropyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-isopropyl-4-[(4-methoxy-3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.625582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3152472
• LogD (pH = 7.4): 0.26801556
• Log P: 2.0910552
• 摩尔折射率: 97.8609 cm^3
• 极化性: 38.400818 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -1.85
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4