(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 352279
• 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)NCCOC)C[C@H](C1)NCc1c2c(ccc1)cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1cccc2c1cccc2
• InChI: InChI=1S/C26H30ClN3O2/c1-32-14-13-28-26(31)25-15-22(18-30(25)17-21-8-3-5-12-24(21)27)29-16-20-10-6-9-19-7-2-4-11-23(19)20/h2-12,22,25,29H,13-18H2,1H3,(H,28,31)/t22-,25+/m1/s1
• InChIKey: KBQSTGYFAPNNLF-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chlorobenzyl)-N-(2-methoxyethyl)-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.87466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6828707
• LogD (pH = 7.4): 1.7646818
• Log P: 3.8761332
• 摩尔折射率: 129.3516 cm^3
• 极化性: 51.94916 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.92
• LOG S: -3.85
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8