1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 338742
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H18ClN3O2/c17-15-8-12(22-19-15)6-7-16(21)20-9-13(14(18)10-20)11-4-2-1-3-5-11/h1-5,8,13-14H,6-7,9-10,18H2/t13-,14+/m1/s1
• InChIKey: XVNCFHKKLCQDDF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4886503
• LogD (pH = 7.4): -0.16760704
• Log P: 1.4131788
• 摩尔折射率: 85.9496 cm^3
• 极化性: 32.779778 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4