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

• ChemBase编号: 330364
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O2/c1-12-15(13(2)23-20-12)8-9-18(22)21-10-16(17(19)11-21)14-6-4-3-5-7-14/h3-7,16-17H,8-11,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YKNSASVBHQXJKI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(3,5-dimethylisoxazol-4-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): -1.7460883
• LogD (pH = 7.4): -0.42499173
• Log P: 1.1557947
• 摩尔折射率: 89.7932 cm^3
• 极化性: 34.32409 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: 1.75
• LOG S: -2.98
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4