(3R,4S)-4-(4-methoxyphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 414621
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccc(cc2)OC)noc(c1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-16-9-7-14(8-10-16)17-12-24(13-18(17)22)21(25)19-11-20(27-23-19)15-5-3-2-4-6-15/h2-11,17-18H,12-13,22H2,1H3/t17-,18+/m1/s1
• InChIKey: OZTPWZOMZXFQFS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[(5-phenylisoxazol-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71259224
• LogD (pH = 7.4): 0.5915681
• Log P: 2.1955347
• 摩尔折射率: 102.5045 cm^3
• 极化性: 40.38445 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.82
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4