(2S,4R)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 437817
• 分子式: C27H31N3O
• 平均质量: 413.55454
• 单一同位素质量: 413.24671263
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1Cc2c(C1)cccc2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H31N3O/c1-2-28-27(31)26-16-25(29-24-14-22-9-5-6-10-23(22)15-24)18-30(26)17-19-11-12-20-7-3-4-8-21(20)13-19/h3-13,24-26,29H,2,14-18H2,1H3,(H,28,31)/t25-,26+/m1/s1
• InChIKey: JCPLFIVQBSMYRP-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-ethyl-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.755471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6932911
• LogD (pH = 7.4): 1.8452369
• Log P: 4.0641885
• 摩尔折射率: 125.9867 cm^3
• 极化性: 50.430336 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: 4.5
• LOG S: -3.86
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5