1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(benzyloxy)ethan-1-one

• ChemBase编号: 607517
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c20-18-12-21(11-17(18)16-9-5-2-6-10-16)19(22)14-23-13-15-7-3-1-4-8-15/h1-10,17-18H,11-14,20H2/t17-,18+/m1/s1
• InChIKey: ZFWFUTVWRHMMDB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(benzyloxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(benzyloxy)ethanone
• 别名: (3R*,4S*)-1-[(benzyloxy)acetyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 19.787207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1700565
• LogD (pH = 7.4): 0.15101697
• Log P: 1.731761
• 摩尔折射率: 90.3531 cm^3
• 极化性: 35.5155 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.85
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5