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

• ChemBase编号: 570658
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)c2noc(c2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-12-5-7-14(8-6-12)15-10-21(11-17(15)20(3)4)18(22)16-9-13(2)23-19-16/h5-9,15,17H,10-11H2,1-4H3/t15-,17+/m0/s1
• InChIKey: GSVIHNAOIYUYRF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(5-methylisoxazol-3-yl)carbonyl]-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59532404
• LogD (pH = 7.4): 1.148047
• Log P: 2.3145907
• 摩尔折射率: 91.2878 cm^3
• 极化性: 34.12243 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.02
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3