(2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 349840
• 分子式: C27H33N3O
• 平均质量: 415.57042
• 单一同位素质量: 415.26236269
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C27H33N3O/c1-4-28-27(31)26-15-24(29-16-23-14-19(2)12-13-20(23)3)18-30(26)17-22-10-7-9-21-8-5-6-11-25(21)22/h5-14,24,26,29H,4,15-18H2,1-3H3,(H,28,31)/t24-,26-/m0/s1
• InChIKey: CSMLFRTYVCBUEX-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-dimethylbenzyl)amino]-N-ethyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.792301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2172991
• LogD (pH = 7.4): 2.7489827
• Log P: 4.702715
• 摩尔折射率: 128.3343 cm^3
• 极化性: 51.17351 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: 5.39
• LOG S: -4.21
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6