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

• ChemBase编号: 367485
• 分子式: C25H28ClN3O
• 平均质量: 421.96232
• 单一同位素质量: 421.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc2c1cccc2
• InChI: InChI=1S/C25H28ClN3O/c1-2-27-25(30)24-14-21(17-29(24)16-20-9-4-6-13-23(20)26)28-15-19-11-7-10-18-8-3-5-12-22(18)19/h3-13,21,24,28H,2,14-17H2,1H3,(H,27,30)/t21-,24-/m0/s1
• InChIKey: XLKQLHXDQRBCRM-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.005314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0808772
• LogD (pH = 7.4): 2.1682966
• Log P: 4.279917
• 摩尔折射率: 123.0567 cm^3
• 极化性: 49.43959 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: 5.15
• LOG S: -3.76
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6