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

• ChemBase编号: 519085
• 分子式: C26H31N3O
• 平均质量: 401.54384
• 单一同位素质量: 401.24671263
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(ccc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1cccc(c1)C
• InChI: InChI=1S/C26H31N3O/c1-3-27-26(30)25-15-23(28-16-20-9-6-8-19(2)14-20)18-29(25)17-22-12-7-11-21-10-4-5-13-24(21)22/h4-14,23,25,28H,3,15-18H2,1-2H3,(H,27,30)/t23-,25-/m0/s1
• InChIKey: YECUPAKBBRBERX-ZCYQVOJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7506485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7233639
• LogD (pH = 7.4): 2.2869074
• Log P: 4.1892934
• 摩尔折射率: 123.2931 cm^3
• 极化性: 49.40804 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.94
• LOG S: -4.06
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6