(2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 651362
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(cc(cc1)C)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1OC)C)N
• InChI: InChI=1S/C16H25N3O2/c1-4-18-16(20)14-8-13(17)10-19(14)9-12-6-5-11(2)7-15(12)21-3/h5-7,13-14H,4,8-10,17H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: LSMITLMZMJZYQF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-(2-methoxy-4-methylbenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6222315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.18281
• LogD (pH = 7.4): -1.0547994
• Log P: 0.8850918
• 摩尔折射率: 83.9189 cm^3
• 极化性: 32.871407 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.59
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5