N-[(3R,4S)-1-(cyclobutylmethyl)-4-phenylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 816553
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)c1ccccc1)CC1CCC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CC1CCC1
• InChI: InChI=1S/C18H26N2O2/c21-10-9-18(22)19-17-13-20(11-14-5-4-6-14)12-16(17)15-7-2-1-3-8-15/h1-3,7-8,14,16-17,21H,4-6,9-13H2,(H,19,22)/t16-,17+/m1/s1
• InChIKey: RBNFUIVIHHHFAU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-phenylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-phenylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-phenyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.48764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8514675
• LogD (pH = 7.4): -0.33478534
• Log P: 1.4182723
• 摩尔折射率: 87.4043 cm^3
• 极化性: 34.322567 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.66
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6