(2S,4R)-4-(3-fluorobenzamido)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 400163
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCCc1c[nH]c2c1cccc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23FN4O2/c23-16-5-3-4-14(10-16)21(28)27-17-11-20(26-13-17)22(29)24-9-8-15-12-25-19-7-2-1-6-18(15)19/h1-7,10,12,17,20,25-26H,8-9,11,13H2,(H,24,29)(H,27,28)/t17-,20+/m1/s1
• InChIKey: UOBWAULCAYEJKA-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-fluorobenzamido)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-fluorobenzamido)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3-fluorobenzoyl)amino]-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.246317
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.0365463
• LogD (pH = 7.4): 0.44827127
• Log P: 1.9926319
• 摩尔折射率: 108.5434 cm^3
• 极化性: 42.500275 Å^3
• 极化表面积: 86.02 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: 4
• Log P: 2.2
• LOG S: -3.96
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6