(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 757880
• 分子式: C23H28ClN3O
• 平均质量: 397.94092
• 单一同位素质量: 397.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1Cc2c(C1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28ClN3O/c1-2-25-23(28)22-13-21(15-27(22)14-16-6-5-9-19(24)10-16)26-20-11-17-7-3-4-8-18(17)12-20/h3-10,20-22,26H,2,11-15H2,1H3,(H,25,28)/t21-,22+/m1/s1
• InChIKey: JBVAVUDQFKWGFM-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-2-ylamino)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9898205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46441883
• LogD (pH = 7.4): 1.4646567
• Log P: 3.6787567
• 摩尔折射率: 114.3413 cm^3
• 极化性: 44.68968 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -3.45
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5