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

• ChemBase编号: 481340
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCCCCCC1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NC1CCCCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C24H38FN3O/c1-18(2)28-17-21(27-20-11-6-4-3-5-7-12-20)16-23(28)24(29)26-15-14-19-10-8-9-13-22(19)25/h8-10,13,18,20-21,23,27H,3-7,11-12,14-17H2,1-2H3,(H,26,29)/t21-,23+/m1/s1
• InChIKey: JEONFDZDNJULSN-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.193373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0568621
• LogD (pH = 7.4): 1.7267773
• Log P: 4.498268
• 摩尔折射率: 116.7955 cm^3
• 极化性: 45.929447 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: 5.38
• LOG S: -3.65
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6