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

• ChemBase编号: 560560
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCC1)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c25-20(15-24-11-4-7-21(24)26)22-19-14-23(13-18(19)17-8-9-17)12-10-16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2,(H,22,25)/t18-,19+/m1/s1
• InChIKey: SAJIWZGKFLPIKB-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9891413
• LogD (pH = 7.4): -0.453687
• Log P: 1.2659496
• 摩尔折射率: 101.6752 cm^3
• 极化性: 39.63131 Å^3
• 极化表面积: 52.65 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: 1.49
• LOG S: -3.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7