N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-oxo-5-phenylpentanamide

• ChemBase编号: 754457
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCC(=O)c1ccccc1)C1CC1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-14(23)22-12-17(15-10-11-15)18(13-22)21-20(25)9-5-8-19(24)16-6-3-2-4-7-16/h2-4,6-7,15,17-18H,5,8-13H2,1H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: KTTDLVIHQFIYBC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-oxo-5-phenylpentanamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-oxo-5-phenylpentanamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-oxo-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.408386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1579841
• LogD (pH = 7.4): 1.1579844
• Log P: 1.1579844
• 摩尔折射率: 95.2947 cm^3
• 极化性: 37.125973 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 1.35
• LOG S: -2.85
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7