(2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 580983
• 分子式: C26H30ClN3O2
• 平均质量: 451.9883
• 单一同位素质量: 451.2026549
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C26H30ClN3O2/c1-3-28-26(31)24-14-21(17-30(24)16-18-8-11-20(27)12-9-18)29-15-23-22-7-5-4-6-19(22)10-13-25(23)32-2/h4-13,21,24,29H,3,14-17H2,1-2H3,(H,28,31)/t21-,24-/m0/s1
• InChIKey: FRZHJXRQKOOIRY-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-N-ethyl-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.765589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0699693
• LogD (pH = 7.4): 2.5649889
• Log P: 4.1222453
• 摩尔折射率: 129.5199 cm^3
• 极化性: 51.927097 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.07
• LOG S: -4.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6