(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 441880
• 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)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc2c1cccc2
• InChI: InChI=1S/C26H30ClN3O2/c1-32-13-12-28-26(31)25-15-23(18-30(25)17-19-6-4-10-22(27)14-19)29-16-21-9-5-8-20-7-2-3-11-24(20)21/h2-11,14,23,25,29H,12-13,15-18H2,1H3,(H,28,31)/t23-,25-/m0/s1
• InChIKey: UHPQYIDUHGZYBG-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-(2-methoxyethyl)-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.8748455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6819469
• LogD (pH = 7.4): 1.7646546
• Log P: 3.8761332
• 摩尔折射率: 129.3516 cm^3
• 极化性: 51.945076 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: -3.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8