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

• ChemBase编号: 494352
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [C@H]1([C@@H](NC(=O)CCO)CN(C1)CCc1ccccc1)C1CC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-11-9-18(22)19-17-13-20(12-16(17)15-6-7-15)10-8-14-4-2-1-3-5-14/h1-5,15-17,21H,6-13H2,(H,19,22)/t16-,17+/m1/s1
• InChIKey: DEYYUAKKWNCZIL-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.511469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.925611
• LogD (pH = 7.4): -0.4038962
• Log P: 1.3403186
• 摩尔折射率: 87.4813 cm^3
• 极化性: 34.24648 Å^3
• 极化表面积: 52.57 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: 1.02
• LOG S: -2.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7