(2S,4R)-4-[(adamantan-2-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 657585
• 分子式: C26H38FN3O
• 平均质量: 427.5978232
• 单一同位素质量: 427.29989107
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3)NCCc1ccccc1F
• InChI: InChI=1S/C26H38FN3O/c1-16(2)30-15-22(29-25-20-10-17-9-18(12-20)13-21(25)11-17)14-24(30)26(31)28-8-7-19-5-3-4-6-23(19)27/h3-6,16-18,20-22,24-25,29H,7-15H2,1-2H3,(H,28,31)/t17?,18?,20?,21?,22-,24+,25?/m1/s1
• InChIKey: IZPNVRQKESGONS-SFEFBSEWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(adamantan-2-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(adamantan-2-ylamino)-N-[2-(2-fluorophenyl)ethyl]-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-adamantylamino)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.114352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58636117
• LogD (pH = 7.4): 1.0848312
• Log P: 3.9856627
• 摩尔折射率: 122.0295 cm^3
• 极化性: 48.154583 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: 4.89
• LOG S: -3.98
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6