2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 338051
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-13(2)17-10-23(11-18(17)22-14(3)24)12-19(25)21-9-8-15-4-6-16(20)7-5-15/h4-7,13,17-18H,8-12H2,1-3H3,(H,21,25)(H,22,24)/t17-,18+/m0/s1
• InChIKey: QDMFZOMXAVWRQT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.967751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60502
• LogD (pH = 7.4): 1.0467311
• Log P: 1.4216985
• 摩尔折射率: 95.9018 cm^3
• 极化性: 37.149662 Å^3
• 极化表面积: 61.44 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: 2.3
• LOG S: -3.71
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7