N-[(3R,4S)-4-cyclopropyl-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 357082
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCC2)C1)C1CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN3O2/c21-17-5-2-1-4-15(17)10-23-11-16(14-7-8-14)18(12-23)22-19(25)13-24-9-3-6-20(24)26/h1-2,4-5,14,16,18H,3,6-13H2,(H,22,25)/t16-,18+/m1/s1
• InChIKey: GFCHFBSFJDRYRL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-fluorobenzyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.726097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2971827
• LogD (pH = 7.4): 0.46042103
• Log P: 1.1199903
• 摩尔折射率: 97.1366 cm^3
• 极化性: 37.54241 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6