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

• ChemBase编号: 816850
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)c2noc(c2)C)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1noc(c1)C
• InChI: InChI=1S/C16H19N3O3/c1-10-6-15(18-22-10)16(20)19-8-13(14(17)9-19)11-4-3-5-12(7-11)21-2/h3-7,13-14H,8-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: IPKOXTJFRIPZNA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(5-methylisoxazol-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): -2.068098
• LogD (pH = 7.4): -0.732172
• Log P: 0.8278696
• 摩尔折射率: 82.6405 cm^3
• 极化性: 31.21598 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.44
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3