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

• ChemBase编号: 455825
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)c(noc1C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-14-20(21(24-28-14)15-7-4-3-5-8-15)22(26)25-12-18(19(23)13-25)16-9-6-10-17(11-16)27-2/h3-11,18-19H,12-13,23H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SCBHTUAICVHFPQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(5-methyl-3-phenylisoxazol-4-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): -0.4208813
• LogD (pH = 7.4): 0.91502696
• Log P: 2.475095
• 摩尔折射率: 107.7767 cm^3
• 极化性: 42.143116 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: 0.99
• LOG S: -2.8
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4